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ENAMINE-ZINC01895122

 MMsINC code: MMs01245359
Type: Neutral
Formula: C19H18N6OS2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)CSc1nnnn1-c1ccccc1)C
InChI:   InChI=1/C19H18N6OS2/c1-12-7-8-14-15(10-20)18(28-16(14)9-12)21-17(26)11-27-19-22-23-24-25(19)13-5-3-2-4-6-13/h2-6,12H,7-9,11H2,1H3,(H,21,26)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=105.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.526 g/mol  logS: -6.59287  SlogP: 3.45102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134931  Sterimol/B1: 2.75366  Sterimol/B2: 2.92736  Sterimol/B3: 3.17413
  Sterimol/B4: 8.49023  Sterimol/L: 20.1077 
 
 Surface and Volume Properties
  Accessible surface: 666.553  Positive charged surface: 362.966  Negative charged surface: 269.888  Volume: 367.125
  Hydrophobic surface: 471.716  Hydrophilic surface: 194.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.