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PUBCHEM-ZINC00573282

 MMsINC code: MMs02707393
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1cc(nc1Nc1ccccc1C)-c1ccc(O)cc1
InChI:   InChI=1/C16H14N2OS/c1-11-4-2-3-5-14(11)17-16-18-15(10-20-16)12-6-8-13(19)9-7-12/h2-10,19H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -4.67027  SlogP: 4.56772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174533  Sterimol/B1: 2.11683  Sterimol/B2: 2.21528  Sterimol/B3: 3.23692
  Sterimol/B4: 6.62631  Sterimol/L: 16.757 
 
 Surface and Volume Properties
  Accessible surface: 518.677  Positive charged surface: 280.298  Negative charged surface: 238.379  Volume: 270.125
  Hydrophobic surface: 434.906  Hydrophilic surface: 83.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.