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ANALYTICONDISCOVERY-ZINC03841460

 MMsINC code: MMs00028300
Type: Ionized
Formula: C27H28ClN4O3S+
SMILES:   Clc1ccc(S(=O)(=O)NC2=CC=C3N(CC4CC3C[NH+](C4)Cc3c4c(n(c3)C)cc
cc4)C2=O)cc1
InChI:   InChI=1/C27H27ClN4O3S/c1-30-15-20(23-4-2-3-5-26(23)30)17-31-13-18-12-19(16-31)25-11-10-24(27(33)32(25)14-18)29-36(34,35)22-8-6-21(28)7-9-22/h2-11,15,18-19,29H,12-14,16-17H2,1H3/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.065 g/mol  logS: -5.47288  SlogP: 3.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149873  Sterimol/B1: 2.36676  Sterimol/B2: 3.14445  Sterimol/B3: 5.72275
  Sterimol/B4: 10.5758  Sterimol/L: 18.0019 
 
 Surface and Volume Properties
  Accessible surface: 714.443  Positive charged surface: 441.006  Negative charged surface: 270.621  Volume: 475.875
  Hydrophobic surface: 621.733  Hydrophilic surface: 92.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00028299
ANALYTICONDISCOVERY-ZINC03841460