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ENAMINE-ZINC06830534

 MMsINC code: MMs01700688
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SC(C(=O)N(C)C)c1ccccc1)Nc1cc(OC)ccc1
InChI:   InChI=1/C19H20N4O2S2/c1-23(2)17(24)16(13-8-5-4-6-9-13)26-19-22-21-18(27-19)20-14-10-7-11-15(12-14)25-3/h4-12,16H,1-3H3,(H,20,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=96.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -6.45141  SlogP: 4.3074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541347  Sterimol/B1: 2.41712  Sterimol/B2: 2.48542  Sterimol/B3: 5.08483
  Sterimol/B4: 8.38756  Sterimol/L: 18.5374 
 
 Surface and Volume Properties
  Accessible surface: 668.847  Positive charged surface: 418.518  Negative charged surface: 250.329  Volume: 370.875
  Hydrophobic surface: 562.108  Hydrophilic surface: 106.739
 
 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.