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PUBCHEM-ZINC06570977

 MMsINC code: MMs03803534
Type: Neutral
Formula: C13H12ClN3OS
SMILES:   Clc1ccccc1NC(=S)Nc1ncc(OC)cc1
InChI:   InChI=1/C13H12ClN3OS/c1-18-9-6-7-12(15-8-9)17-13(19)16-11-5-3-2-4-10(11)14/h2-8H,1H3,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.778 g/mol  logS: -4.30648  SlogP: 3.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250512  Sterimol/B1: 2.40949  Sterimol/B2: 3.07005  Sterimol/B3: 3.22864
  Sterimol/B4: 6.32235  Sterimol/L: 15.6552 
 
 Surface and Volume Properties
  Accessible surface: 501.411  Positive charged surface: 287.764  Negative charged surface: 213.646  Volume: 258
  Hydrophobic surface: 403.219  Hydrophilic surface: 98.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.