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CHEMBRIDGE-ZINC02163700

 MMsINC code: MMs00703252
Type: Neutral
Formula: C25H26N6O2S2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nnc(n1CC)C(NC(=O)c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C25H26N6O2S2/c1-4-31-22(16(2)26-23(33)19-13-9-6-10-14-19)29-30-25(31)34-15-20(32)27-24-28-21(17(3)35-24)18-11-7-5-8-12-18/h5-14,16H,4,15H2,1-3H3,(H,26,33)(H,27,28,32)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.655 g/mol  logS: -8.07717  SlogP: 5.31362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276341  Sterimol/B1: 2.40376  Sterimol/B2: 4.08523  Sterimol/B3: 4.15485
  Sterimol/B4: 10.3553  Sterimol/L: 25.253 
 
 Surface and Volume Properties
  Accessible surface: 832.718  Positive charged surface: 462.905  Negative charged surface: 369.813  Volume: 472.125
  Hydrophobic surface: 626.429  Hydrophilic surface: 206.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.