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PUBCHEM-ZINC00370773

 MMsINC code: MMs02665451
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c(C(=O)N(C)C)c(C)c(C#N)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H17N3O2S/c1-10-5-7-12(8-6-10)15(21)19-16-13(9-18)11(2)14(23-16)17(22)20(3)4/h5-8H,1-4H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.49826  SlogP: 3.19072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904289  Sterimol/B1: 2.43608  Sterimol/B2: 2.68529  Sterimol/B3: 4.19371
  Sterimol/B4: 6.72065  Sterimol/L: 17.355 
 
 Surface and Volume Properties
  Accessible surface: 567.991  Positive charged surface: 356.58  Negative charged surface: 211.411  Volume: 307.5
  Hydrophobic surface: 446.312  Hydrophilic surface: 121.679
 
 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.