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COMGENEX-ZINC06710229

 MMsINC code: MMs01190852
Type: Neutral
Formula: C19H13ClN2O4S
SMILES:   Clc1cc(OS(=O)(=O)c2ccc(cc2)C)c(cc1)-c1oc2cccnc2n1
InChI:   InChI=1/C19H13ClN2O4S/c1-12-4-7-14(8-5-12)27(23,24)26-17-11-13(20)6-9-15(17)19-22-18-16(25-19)3-2-10-21-18/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.842 g/mol  logS: -8.45757  SlogP: 4.61932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202809  Sterimol/B1: 2.33868  Sterimol/B2: 4.96209  Sterimol/B3: 4.97474
  Sterimol/B4: 6.00402  Sterimol/L: 14.8 
 
 Surface and Volume Properties
  Accessible surface: 529.601  Positive charged surface: 260.557  Negative charged surface: 269.044  Volume: 325.875
  Hydrophobic surface: 431.482  Hydrophilic surface: 98.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.