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OTAVA-ZINC02861290

 MMsINC code: MMs02580240
Type: Neutral
Formula: C15H11ClF3NO4S
SMILES:   Clc1ccc(S(=O)(=O)NCc2ccc(cc2)C(O)=O)cc1C(F)(F)F
InChI:   InChI=1/C15H11ClF3NO4S/c16-13-6-5-11(7-12(13)15(17,18)19)25(23,24)20-8-9-1-3-10(4-2-9)14(21)22/h1-7,20H,8H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.769 g/mol  logS: -4.751  SlogP: 4.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107246  Sterimol/B1: 2.89204  Sterimol/B2: 4.16615  Sterimol/B3: 5.27035
  Sterimol/B4: 5.552  Sterimol/L: 17.2399 
 
 Surface and Volume Properties
  Accessible surface: 566.244  Positive charged surface: 210.254  Negative charged surface: 355.991  Volume: 297.75
  Hydrophobic surface: 292.999  Hydrophilic surface: 273.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02580241
OTAVA-ZINC02861290