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ENAMINE-ZINC06646872

 MMsINC code: MMs01689308
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   S1CCN=C1NC(=O)C1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1
InChI:   InChI=1/C17H21N3O3S2/c21-16(19-17-18-9-12-24-17)15-6-10-20(11-7-15)25(22,23)13-8-14-4-2-1-3-5-14/h1-5,8,13,15H,6-7,9-12H2,(H,18,19,21)/b13-8+

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Potential Energy
Epot(MMFF94)=38.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -3.67524  SlogP: 1.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104048  Sterimol/B1: 2.49469  Sterimol/B2: 3.39314  Sterimol/B3: 4.00197
  Sterimol/B4: 9.08493  Sterimol/L: 16.1717 
 
 Surface and Volume Properties
  Accessible surface: 627.685  Positive charged surface: 389.305  Negative charged surface: 238.38  Volume: 338.75
  Hydrophobic surface: 467.496  Hydrophilic surface: 160.189
 
 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.