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CHEMDIV-ZINC00428902

 MMsINC code: MMs00852985
Type: Neutral
Formula: C17H19N3O3S
SMILES:   S(=O)(=O)(Nc1nccc(c1)C)c1cc2CC(N(c2cc1)C(=O)C)C
InChI:   InChI=1/C17H19N3O3S/c1-11-6-7-18-17(8-11)19-24(22,23)15-4-5-16-14(10-15)9-12(2)20(16)13(3)21/h4-8,10,12H,9H2,1-3H3,(H,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.1883  SlogP: 2.48829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121808  Sterimol/B1: 2.68399  Sterimol/B2: 2.83771  Sterimol/B3: 5.79452
  Sterimol/B4: 7.47965  Sterimol/L: 15.8688 
 
 Surface and Volume Properties
  Accessible surface: 567.498  Positive charged surface: 333.215  Negative charged surface: 234.283  Volume: 311.625
  Hydrophobic surface: 422.387  Hydrophilic surface: 145.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.