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ENAMINE-ZINC04838647

 MMsINC code: MMs01556525
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)NCc1cc(OC)ccc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O3S2/c1-25-15-8-6-14(7-9-15)21-18-22-23-19(28-18)27-12-17(24)20-11-13-4-3-5-16(10-13)26-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=83.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -6.60778  SlogP: 3.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249887  Sterimol/B1: 2.5106  Sterimol/B2: 3.8278  Sterimol/B3: 4.09334
  Sterimol/B4: 8.69681  Sterimol/L: 22.0624 
 
 Surface and Volume Properties
  Accessible surface: 724.13  Positive charged surface: 449.976  Negative charged surface: 274.153  Volume: 377.25
  Hydrophobic surface: 548.273  Hydrophilic surface: 175.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.