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COMGENEX-ZINC04792823

 MMsINC code: MMs01161028
Type: Neutral
Formula: C23H24N4O2S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1)\C=C\c1ccccc1
InChI:   InChI=1/C23H24N4O2S/c1-26(2)23-20-17-27(30(28,29)16-14-18-9-5-3-6-10-18)15-13-21(20)24-22(25-23)19-11-7-4-8-12-19/h3-12,14,16H,13,15,17H2,1-2H3/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -5.44693  SlogP: 3.83477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423565  Sterimol/B1: 2.32554  Sterimol/B2: 2.49387  Sterimol/B3: 5.49639
  Sterimol/B4: 7.87221  Sterimol/L: 21.1746 
 
 Surface and Volume Properties
  Accessible surface: 711.72  Positive charged surface: 444.741  Negative charged surface: 261.875  Volume: 401.25
  Hydrophobic surface: 641.412  Hydrophilic surface: 70.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.