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ENAMINE-ZINC06882347

 MMsINC code: MMs01710988
Type: Neutral
Formula: C18H19N7OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(-n2nnnc2)ccc1)C)CC(C)C
InChI:   InChI=1/C18H19N7OS/c1-11(2)9-24-18-15(12(3)21-24)8-16(27-18)17(26)20-13-5-4-6-14(7-13)25-10-19-22-23-25/h4-8,10-11H,9H2,1-3H3,(H,20,26)

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Potential Energy
Epot(MMFF94)=100.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.464 g/mol  logS: -4.81536  SlogP: 3.55662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243736  Sterimol/B1: 2.14096  Sterimol/B2: 2.43275  Sterimol/B3: 3.90325
  Sterimol/B4: 9.15635  Sterimol/L: 18.7158 
 
 Surface and Volume Properties
  Accessible surface: 642.575  Positive charged surface: 338.99  Negative charged surface: 265.091  Volume: 348.875
  Hydrophobic surface: 502.17  Hydrophilic surface: 140.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.