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ENAMINE-ZINC04838791

 MMsINC code: MMs01556538
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c(nnc1SC(C(OCC)=O)c1ccccc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O3S2/c1-3-25-17(23)16(13-7-5-4-6-8-13)26-19-22-21-18(27-19)20-14-9-11-15(24-2)12-10-14/h4-12,16H,3H2,1-2H3,(H,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -7.12021  SlogP: 4.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822598  Sterimol/B1: 2.45978  Sterimol/B2: 4.44401  Sterimol/B3: 6.03063
  Sterimol/B4: 7.27659  Sterimol/L: 18.6324 
 
 Surface and Volume Properties
  Accessible surface: 685.895  Positive charged surface: 409.497  Negative charged surface: 276.399  Volume: 365
  Hydrophobic surface: 541.578  Hydrophilic surface: 144.317
 
 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.