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ENAMINE-ZINC06648185

 MMsINC code: MMs01689876
Type: Neutral
Formula: C20H20N4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nc3c(n1CCC)cccc3)c(ccc2)C
InChI:   InChI=1/C20H20N4OS2/c1-3-11-24-15-9-5-4-8-14(15)21-20(24)26-12-17(25)22-19-23-18-13(2)7-6-10-16(18)27-19/h4-10H,3,11-12H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=56.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -7.29446  SlogP: 5.36162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010381  Sterimol/B1: 1.98619  Sterimol/B2: 2.44382  Sterimol/B3: 3.15944
  Sterimol/B4: 9.58326  Sterimol/L: 20.2274 
 
 Surface and Volume Properties
  Accessible surface: 681.655  Positive charged surface: 409.843  Negative charged surface: 271.811  Volume: 368.125
  Hydrophobic surface: 536.706  Hydrophilic surface: 144.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.