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KEYORGANICS-ZINC01390810

 MMsINC code: MMs02099540
Type: Neutral
Formula: C13H9ClN2OS
SMILES:   Clc1cc2nc(SCc3cccnc3)oc2cc1
InChI:   InChI=1/C13H9ClN2OS/c14-10-3-4-12-11(6-10)16-13(17-12)18-8-9-2-1-5-15-7-9/h1-7H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.747 g/mol  logS: -4.88208  SlogP: 4.4349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440715  Sterimol/B1: 2.52947  Sterimol/B2: 3.73381  Sterimol/B3: 4.00186
  Sterimol/B4: 4.70605  Sterimol/L: 17.4371 
 
 Surface and Volume Properties
  Accessible surface: 487.804  Positive charged surface: 254.196  Negative charged surface: 233.608  Volume: 240.25
  Hydrophobic surface: 386.706  Hydrophilic surface: 101.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.