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PUBCHEM-ZINC00515984

 MMsINC code: MMs02698578
Type: Neutral
Formula: C16H13N3OS
SMILES:   S(C)c1ncccc1C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C16H13N3OS/c1-21-16-12(7-4-10-18-16)15(20)19-13-8-2-5-11-6-3-9-17-14(11)13/h2-10H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -4.01793  SlogP: 3.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217058  Sterimol/B1: 2.27277  Sterimol/B2: 3.01612  Sterimol/B3: 3.40397
  Sterimol/B4: 7.12195  Sterimol/L: 14.7553 
 
 Surface and Volume Properties
  Accessible surface: 517.75  Positive charged surface: 321.385  Negative charged surface: 191.175  Volume: 275.5
  Hydrophobic surface: 437.084  Hydrophilic surface: 80.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.