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CHEMDIV-ZINC03627117

 MMsINC code: MMs00912033
Type: Neutral
Formula: C23H20ClN5O5S
SMILES:   Clc1ccccc1Cn1c2c(nc1SCC(=O)Nc1ccccc1C(O)=O)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C23H20ClN5O5S/c1-27-19-18(20(31)28(2)23(27)34)29(11-13-7-3-5-9-15(13)24)22(26-19)35-12-17(30)25-16-10-6-4-8-14(16)21(32)33/h3-10H,11-12H2,1-2H3,(H,25,30)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.962 g/mol  logS: -6.77949  SlogP: 3.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349638  Sterimol/B1: 2.20738  Sterimol/B2: 2.22618  Sterimol/B3: 5.03535
  Sterimol/B4: 10.5493  Sterimol/L: 18.9255 
 
 Surface and Volume Properties
  Accessible surface: 740.744  Positive charged surface: 474.145  Negative charged surface: 266.599  Volume: 436
  Hydrophobic surface: 525.11  Hydrophilic surface: 215.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00912034
CHEMDIV-ZINC03627117