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MAYBRIDGE-ZINC00120588

 MMsINC code: MMs02135202
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1cccc1C(=O)Nc1n(CC2CC2)c(C)c(C)c1C#N
InChI:   InChI=1/C16H17N3OS/c1-10-11(2)19(9-12-5-6-12)15(13(10)8-17)18-16(20)14-4-3-7-21-14/h3-4,7,12H,5-6,9H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.26353  SlogP: 3.96682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596394  Sterimol/B1: 2.48624  Sterimol/B2: 2.88761  Sterimol/B3: 3.47667
  Sterimol/B4: 8.99808  Sterimol/L: 14.087 
 
 Surface and Volume Properties
  Accessible surface: 541.515  Positive charged surface: 292.194  Negative charged surface: 249.321  Volume: 293.375
  Hydrophobic surface: 419.456  Hydrophilic surface: 122.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.