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MAYBRIDGE-ZINC00158785

 MMsINC code: MMs02143623
Type: Neutral
Formula: C17H12ClN3OS
SMILES:   Clc1ccc(Oc2ncnc3c4c(sc23)nc(cc4C)C)cc1
InChI:   InChI=1/C17H12ClN3OS/c1-9-7-10(2)21-17-13(9)14-15(23-17)16(20-8-19-14)22-12-5-3-11(18)4-6-12/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.822 g/mol  logS: -6.72558  SlogP: 5.30204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376796  Sterimol/B1: 2.13898  Sterimol/B2: 3.19729  Sterimol/B3: 3.90199
  Sterimol/B4: 6.58702  Sterimol/L: 18.3177 
 
 Surface and Volume Properties
  Accessible surface: 562.907  Positive charged surface: 296.397  Negative charged surface: 261.772  Volume: 299.125
  Hydrophobic surface: 492.918  Hydrophilic surface: 69.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.