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ENAMINE-ZINC02624710

 MMsINC code: MMs01257868
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)N(CCC#N)c1ccc(cc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H21N3O2S/c1-15-4-8-18(9-5-15)23(13-3-12-21)20(25)14-26-19-10-6-17(7-11-19)22-16(2)24/h4-11H,3,13-14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.23938  SlogP: 3.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270441  Sterimol/B1: 3.32206  Sterimol/B2: 3.52242  Sterimol/B3: 3.54031
  Sterimol/B4: 7.86315  Sterimol/L: 21.0625 
 
 Surface and Volume Properties
  Accessible surface: 661.573  Positive charged surface: 375.953  Negative charged surface: 285.619  Volume: 358.875
  Hydrophobic surface: 471.972  Hydrophilic surface: 189.601
 
 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.