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ASINEX-ZINC04907168

 MMsINC code: MMs00402050
Type: Neutral
Formula: C15H8ClN3OS
SMILES:   Clc1cc2c3ncnc(Sc4ncccc4)c3oc2cc1
InChI:   InChI=1/C15H8ClN3OS/c16-9-4-5-11-10(7-9)13-14(20-11)15(19-8-18-13)21-12-3-1-2-6-17-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.768 g/mol  logS: -6.49248  SlogP: 4.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.64202e-08  Sterimol/B1: 2.183  Sterimol/B2: 2.187  Sterimol/B3: 3.23592
  Sterimol/B4: 5.69413  Sterimol/L: 17.1512 
 
 Surface and Volume Properties
  Accessible surface: 514.771  Positive charged surface: 267.036  Negative charged surface: 241.266  Volume: 266.125
  Hydrophobic surface: 397.42  Hydrophilic surface: 117.351
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.