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ENAMINE-ZINC03248541

 MMsINC code: MMs01329276
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(CC=1CCC=CC=1)C=1NC(=O)CC(C=1C#N)c1ccc(OCC)cc1
InChI:   InChI=1/C21H22N2O2S/c1-2-25-17-10-8-16(9-11-17)18-12-20(24)23-21(19(18)13-22)26-14-15-6-4-3-5-7-15/h3-4,6,8-11,18H,2,5,7,12,14H2,1H3,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.12892  SlogP: 4.43358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849113  Sterimol/B1: 2.37878  Sterimol/B2: 4.49021  Sterimol/B3: 5.6363
  Sterimol/B4: 8.9632  Sterimol/L: 17.9048 
 
 Surface and Volume Properties
  Accessible surface: 649.323  Positive charged surface: 388.819  Negative charged surface: 260.504  Volume: 354.75
  Hydrophobic surface: 457.626  Hydrophilic surface: 191.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.