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CHEMBRIDGE-ZINC02388395

 MMsINC code: MMs00708656
Type: Neutral
Formula: C22H20N6O2S
SMILES:   S(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1nnc(n1N)-c1occc1
InChI:   InChI=1/C22H20N6O2S/c1-2-27-17-7-4-3-6-15(17)16-12-14(9-10-18(16)27)24-20(29)13-31-22-26-25-21(28(22)23)19-8-5-11-30-19/h3-12H,2,13,23H2,1H3,(H,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.508 g/mol  logS: -8.19379  SlogP: 4.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123038  Sterimol/B1: 2.38478  Sterimol/B2: 3.28309  Sterimol/B3: 3.82813
  Sterimol/B4: 7.80231  Sterimol/L: 22.7887 
 
 Surface and Volume Properties
  Accessible surface: 719.628  Positive charged surface: 393.669  Negative charged surface: 314.3  Volume: 398.375
  Hydrophobic surface: 519.072  Hydrophilic surface: 200.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.