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ENAMINE-ZINC05688409

 MMsINC code: MMs01633157
Type: Neutral
Formula: C16H18N6O2S2
SMILES:   s1cccc1S(=O)(=O)N(Cc1nc(nc(n1)N)Nc1ccccc1C)C
InChI:   InChI=1/C16H18N6O2S2/c1-11-6-3-4-7-12(11)18-16-20-13(19-15(17)21-16)10-22(2)26(23,24)14-8-5-9-25-14/h3-9H,10H2,1-2H3,(H3,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=13.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.492 g/mol  logS: -4.63364  SlogP: 2.65442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11516  Sterimol/B1: 2.78681  Sterimol/B2: 3.45745  Sterimol/B3: 4.84402
  Sterimol/B4: 7.92965  Sterimol/L: 14.9585 
 
 Surface and Volume Properties
  Accessible surface: 566.565  Positive charged surface: 337.972  Negative charged surface: 228.593  Volume: 337.625
  Hydrophobic surface: 390.723  Hydrophilic surface: 175.842
 
 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.