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CHEMBRIDGE-ZINC02826902

 MMsINC code: MMs00721319
Type: Neutral
Formula: C24H24N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1CC)CNC(=O)c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C24H24N6O2S2/c1-3-30-20(13-25-22(32)18-11-7-8-16(2)12-18)28-29-24(30)34-15-21(31)27-23-26-19(14-33-23)17-9-5-4-6-10-17/h4-12,14H,3,13,15H2,1-2H3,(H,25,32)(H,26,27,31)

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Potential Energy
Epot(MMFF94)=78.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.628 g/mol  logS: -7.91049  SlogP: 4.92352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258919  Sterimol/B1: 2.08171  Sterimol/B2: 3.41519  Sterimol/B3: 4.56342
  Sterimol/B4: 9.01833  Sterimol/L: 26.6753 
 
 Surface and Volume Properties
  Accessible surface: 821.244  Positive charged surface: 453.41  Negative charged surface: 367.834  Volume: 452.25
  Hydrophobic surface: 615.487  Hydrophilic surface: 205.757
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.