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ENAMINE-ZINC03456099

 MMsINC code: MMs01454045
Type: Neutral
Formula: C17H22N6OS2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)CSc1nc([nH]n1)N)C(C)(C)C
InChI:   InChI=1/C17H22N6OS2/c1-17(2,3)9-4-5-10-11(7-18)14(26-12(10)6-9)20-13(24)8-25-16-21-15(19)22-23-16/h9H,4-6,8H2,1-3H3,(H,20,24)(H3,19,21,22,23)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=86.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.536 g/mol  logS: -7.3912  SlogP: 3.20182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194847  Sterimol/B1: 2.03859  Sterimol/B2: 3.13047  Sterimol/B3: 4.82767
  Sterimol/B4: 7.33127  Sterimol/L: 21.5135 
 
 Surface and Volume Properties
  Accessible surface: 650.793  Positive charged surface: 407.631  Negative charged surface: 243.162  Volume: 356.375
  Hydrophobic surface: 288.368  Hydrophilic surface: 362.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.