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ENAMINE-ZINC02663233

 MMsINC code: MMs01283625
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c(cnc1NC(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1)C
InChI:   InChI=1/C19H19N3O3S2/c1-3-22(16-7-5-4-6-8-16)27(24,25)17-11-9-15(10-12-17)18(23)21-19-20-13-14(2)26-19/h4-13H,3H2,1-2H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=78.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.20426  SlogP: 3.91902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529008  Sterimol/B1: 2.11158  Sterimol/B2: 2.46468  Sterimol/B3: 5.88706
  Sterimol/B4: 6.98839  Sterimol/L: 19.8983 
 
 Surface and Volume Properties
  Accessible surface: 633.187  Positive charged surface: 344.396  Negative charged surface: 288.791  Volume: 358.25
  Hydrophobic surface: 495.457  Hydrophilic surface: 137.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.