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PUBCHEM-ZINC03104239

 MMsINC code: MMs02994267
Type: Neutral
Formula: C19H12Cl3F3N2O4S
SMILES:   Clc1cc(Cl)ccc1CNS(Oc1ccccc1Oc1ncc(cc1Cl)C(F)(F)F)(=O)=O
InChI:   InChI=1/C19H12Cl3F3N2O4S/c20-13-6-5-11(14(21)8-13)9-27-32(28,29)31-17-4-2-1-3-16(17)30-18-15(22)7-12(10-26-18)19(23,24)25/h1-8,10,27H,9H2

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Potential Energy
Epot(MMFF94)=69.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.734 g/mol  logS: -7.21879  SlogP: 6.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820243  Sterimol/B1: 2.55307  Sterimol/B2: 4.47164  Sterimol/B3: 4.64428
  Sterimol/B4: 8.78291  Sterimol/L: 19.8922 
 
 Surface and Volume Properties
  Accessible surface: 699.404  Positive charged surface: 227.874  Negative charged surface: 471.529  Volume: 388.625
  Hydrophobic surface: 514.043  Hydrophilic surface: 185.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.