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KEYORGANICS-ZINC01391968

MMsINC code: MMs02100332

Type: Neutral
Formula: C17H15ClF3NO4S
SMILES:   Clc1ccc(S(=O)(=O)CC(O)(C(=O)Nc2ccc(cc2)C(F)(F)F)C)cc1
InChI:   InChI=1/C17H15ClF3NO4S/c1-16(24,10-27(25,26)14-8-4-12(18)5-9-14)15(23)22-13-6-2-11(3-7-13)17(19,20)21/h2-9,24H,10H2,1H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.823 g/mol  logS: -5.43751  SlogP: 3.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785996  Sterimol/B1: 2.20111  Sterimol/B2: 2.39891  Sterimol/B3: 5.13151
  Sterimol/B4: 7.59646  Sterimol/L: 18.8579 
 
 Surface and Volume Properties
  Accessible surface: 620.194  Positive charged surface: 236.074  Negative charged surface: 384.119  Volume: 330.25
  Hydrophobic surface: 398.035  Hydrophilic surface: 222.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.