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COMGENEX-ZINC06710234

 MMsINC code: MMs01190854
Type: Neutral
Formula: C18H10ClFN2O4S
SMILES:   Clc1cc(OS(=O)(=O)c2ccc(F)cc2)c(cc1)-c1oc2cccnc2n1
InChI:   InChI=1/C18H10ClFN2O4S/c19-11-3-8-14(18-22-17-15(25-18)2-1-9-21-17)16(10-11)26-27(23,24)13-6-4-12(20)5-7-13/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.805 g/mol  logS: -8.27863  SlogP: 4.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045017  Sterimol/B1: 3.06227  Sterimol/B2: 3.47447  Sterimol/B3: 3.53116
  Sterimol/B4: 7.09248  Sterimol/L: 16.6296 
 
 Surface and Volume Properties
  Accessible surface: 573.525  Positive charged surface: 261.984  Negative charged surface: 311.54  Volume: 320
  Hydrophobic surface: 474.107  Hydrophilic surface: 99.418
 
 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.