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PUBCHEM-ZINC04330641

 MMsINC code: MMs03114551
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc(ccc1C)C
InChI:   InChI=1/C19H19N3O2S/c1-11-4-5-12(2)15(8-11)18(24)21-19-16(9-20)14-6-7-22(13(3)23)10-17(14)25-19/h4-5,8H,6-7,10H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=90.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.00294  SlogP: 3.65989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264868  Sterimol/B1: 2.74857  Sterimol/B2: 3.61832  Sterimol/B3: 3.9763
  Sterimol/B4: 7.31074  Sterimol/L: 17.3907 
 
 Surface and Volume Properties
  Accessible surface: 607.203  Positive charged surface: 363.272  Negative charged surface: 243.931  Volume: 334.375
  Hydrophobic surface: 478.668  Hydrophilic surface: 128.535
 
 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.