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ENAMINE-ZINC03349448

 MMsINC code: MMs01388630
Type: Neutral
Formula: C20H19N3O2S2
SMILES:   s1c2cc(NC(=O)C3CC(=O)N(C3)Cc3ccccc3)ccc2nc1SC
InChI:   InChI=1/C20H19N3O2S2/c1-26-20-22-16-8-7-15(10-17(16)27-20)21-19(25)14-9-18(24)23(12-14)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,21,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=56.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.51694  SlogP: 4.2718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331558  Sterimol/B1: 3.61332  Sterimol/B2: 3.81499  Sterimol/B3: 3.84528
  Sterimol/B4: 5.22751  Sterimol/L: 21.2672 
 
 Surface and Volume Properties
  Accessible surface: 665.843  Positive charged surface: 372.618  Negative charged surface: 293.225  Volume: 361
  Hydrophobic surface: 518.058  Hydrophilic surface: 147.785
 
 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.