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NCID-ZINC01659228

 MMsINC code: MMs02296873
Type: Ionized
Formula: C21H26ClN4O3S+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCN2S(=O)(=O)c3nc(cc(c3C2=O)C)C)ccc1
InChI:   InChI=1/C21H25ClN4O3S/c1-15-13-16(2)23-20-19(15)21(27)26(30(20,28)29)8-4-7-24-9-11-25(12-10-24)18-6-3-5-17(22)14-18/h3,5-6,13-14H,4,7-12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.983 g/mol  logS: -4.34705  SlogP: 1.29154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620932  Sterimol/B1: 2.1467  Sterimol/B2: 2.41547  Sterimol/B3: 6.73298
  Sterimol/B4: 6.8635  Sterimol/L: 21.6908 
 
 Surface and Volume Properties
  Accessible surface: 722.347  Positive charged surface: 435.028  Negative charged surface: 287.319  Volume: 409.75
  Hydrophobic surface: 577.906  Hydrophilic surface: 144.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs02296872
NCID-ZINC01659228