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ENAMINE-ZINC05213745

 MMsINC code: MMs01599610
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C22H25N3O2S/c1-3-25-21(27)18-11-7-8-12-19(18)24-22(25)28-15-20(26)23-16(2)13-14-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.99143  SlogP: 4.02047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672051  Sterimol/B1: 2.01808  Sterimol/B2: 2.53012  Sterimol/B3: 6.80606
  Sterimol/B4: 8.96738  Sterimol/L: 18.9091 
 
 Surface and Volume Properties
  Accessible surface: 709.526  Positive charged surface: 438.319  Negative charged surface: 271.207  Volume: 390.5
  Hydrophobic surface: 571.42  Hydrophilic surface: 138.106
 
 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.