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CHEMDIV-ZINC04912385

 MMsINC code: MMs00965322
Type: Neutral
Formula: C14H13N3OS
SMILES:   S(Cc1ccc(OC)cc1)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C14H13N3OS/c1-18-11-4-2-10(3-5-11)9-19-14-16-12-6-7-15-8-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -3.98786  SlogP: 3.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464427  Sterimol/B1: 2.71401  Sterimol/B2: 2.75882  Sterimol/B3: 3.96933
  Sterimol/B4: 4.15325  Sterimol/L: 18.3313 
 
 Surface and Volume Properties
  Accessible surface: 511.817  Positive charged surface: 352.302  Negative charged surface: 159.515  Volume: 253.625
  Hydrophobic surface: 395.402  Hydrophilic surface: 116.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00965323
CHEMDIV-ZINC04912385