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CHEMDIV-ZINC05007299

 MMsINC code: MMs00978350
Type: Neutral
Formula: C19H15ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)c1sc2n(nc(c2c1)-c1cc(OC)ccc1)C
InChI:   InChI=1/C19H15ClN4O2S/c1-24-19-14(17(23-24)11-4-3-5-13(8-11)26-2)9-15(27-19)18(25)22-16-7-6-12(20)10-21-16/h3-10H,1-2H3,(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.874 g/mol  logS: -6.33574  SlogP: 4.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167758  Sterimol/B1: 1.969  Sterimol/B2: 2.94273  Sterimol/B3: 3.09323
  Sterimol/B4: 9.76247  Sterimol/L: 20.5349 
 
 Surface and Volume Properties
  Accessible surface: 648.786  Positive charged surface: 371.65  Negative charged surface: 272.108  Volume: 349.75
  Hydrophobic surface: 562.012  Hydrophilic surface: 86.774
 
 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.