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ASINEX-ZINC00669359

 MMsINC code: MMs00147284
Type: Neutral
Formula: C20H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(sc1C)NC(=O)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C20H15ClN4O2S/c1-12-18(13-6-8-14(21)9-7-13)24-20(28-12)23-17(26)10-25-11-22-16-5-3-2-4-15(16)19(25)27/h2-9,11H,10H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=76.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.885 g/mol  logS: -6.8924  SlogP: 4.52622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432778  Sterimol/B1: 2.21238  Sterimol/B2: 3.8905  Sterimol/B3: 4.3493
  Sterimol/B4: 6.76894  Sterimol/L: 21.5063 
 
 Surface and Volume Properties
  Accessible surface: 654.139  Positive charged surface: 338.083  Negative charged surface: 316.056  Volume: 355.875
  Hydrophobic surface: 519.96  Hydrophilic surface: 134.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.