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PUBCHEM-ZINC06389231

 MMsINC code: MMs03701734
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S1C(Cc2cc(OC)ccc2)C(=O)N=C1Nc1ncccc1
InChI:   InChI=1/C16H15N3O2S/c1-21-12-6-4-5-11(9-12)10-13-15(20)19-16(22-13)18-14-7-2-3-8-17-14/h2-9,13H,10H2,1H3,(H,17,18,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -4.1986  SlogP: 2.74277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245414  Sterimol/B1: 2.1546  Sterimol/B2: 4.23324  Sterimol/B3: 4.37803
  Sterimol/B4: 4.59574  Sterimol/L: 18.5757 
 
 Surface and Volume Properties
  Accessible surface: 556.858  Positive charged surface: 358.024  Negative charged surface: 198.834  Volume: 289.25
  Hydrophobic surface: 420.935  Hydrophilic surface: 135.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.