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CHEMBRIDGE-ZINC02871539

 MMsINC code: MMs00730342
Type: Neutral
Formula: C23H22N6O3S2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1CC=C)C(NC(=O)c1ccccc1)CO)cccc2
InChI:   InChI=1/C23H22N6O3S2/c1-2-12-29-20(17(13-30)24-21(32)15-8-4-3-5-9-15)27-28-23(29)33-14-19(31)26-22-25-16-10-6-7-11-18(16)34-22/h2-11,17,30H,1,12-14H2,(H,24,32)(H,25,26,31)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.6 g/mol  logS: -6.82335  SlogP: 3.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498269  Sterimol/B1: 2.097  Sterimol/B2: 2.5486  Sterimol/B3: 7.89235
  Sterimol/B4: 9.28583  Sterimol/L: 24.3324 
 
 Surface and Volume Properties
  Accessible surface: 808.07  Positive charged surface: 450.31  Negative charged surface: 357.76  Volume: 444.375
  Hydrophobic surface: 539.629  Hydrophilic surface: 268.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.