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COMGENEX-ZINC05073830

 MMsINC code: MMs01172856
Type: Neutral
Formula: C24H22N2O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NC(C)c1ccccc1)c1oc2c(n1)c(ccc2)C
InChI:   InChI=1/C24H22N2O2S/c1-16-8-6-13-21-22(16)26-24(28-21)29-15-18-9-7-12-20(14-18)23(27)25-17(2)19-10-4-3-5-11-19/h3-14,17H,15H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -7.80764  SlogP: 6.28142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505795  Sterimol/B1: 2.33427  Sterimol/B2: 2.42691  Sterimol/B3: 6.23133
  Sterimol/B4: 6.94067  Sterimol/L: 22.1891 
 
 Surface and Volume Properties
  Accessible surface: 713.982  Positive charged surface: 394.284  Negative charged surface: 319.698  Volume: 389.875
  Hydrophobic surface: 588.291  Hydrophilic surface: 125.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.