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ENAMINE-ZINC02644574

 MMsINC code: MMs01271177
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cccnc1OCC
InChI:   InChI=1/C17H17N3O2S/c1-2-22-16-12(7-5-9-19-16)15(21)20-17-13(10-18)11-6-3-4-8-14(11)23-17/h5,7,9H,2-4,6,8H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.19033  SlogP: 3.54452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154386  Sterimol/B1: 2.06065  Sterimol/B2: 2.92731  Sterimol/B3: 2.98613
  Sterimol/B4: 9.18728  Sterimol/L: 15.9289 
 
 Surface and Volume Properties
  Accessible surface: 575.316  Positive charged surface: 397.729  Negative charged surface: 177.587  Volume: 304.375
  Hydrophobic surface: 444.982  Hydrophilic surface: 130.334
 
 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.