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PUBCHEM-ZINC01058940

 MMsINC code: MMs02762295
Type: Neutral
Formula: C21H15N3OS
SMILES:   S\1\C(=C\c2ncccc2)\C(=O)N(/C/1=N\c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H15N3OS/c25-20-19(15-17-11-7-8-14-22-17)26-21(23-16-9-3-1-4-10-16)24(20)18-12-5-2-6-13-18/h1-15H/b19-15-,23-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.437 g/mol  logS: -5.62194  SlogP: 4.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620151  Sterimol/B1: 3.09338  Sterimol/B2: 3.39874  Sterimol/B3: 4.35383
  Sterimol/B4: 5.18989  Sterimol/L: 16.8092 
 
 Surface and Volume Properties
  Accessible surface: 554.89  Positive charged surface: 326.896  Negative charged surface: 227.994  Volume: 328
  Hydrophobic surface: 466.422  Hydrophilic surface: 88.468
 
 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


MMs02762296
PUBCHEM-ZINC01058940