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KEYORGANICS-ZINC03134551

 MMsINC code: MMs02113528
Type: Neutral
Formula: C15H14ClF3N2O3S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)NCCC)cc1)C(F)(F)F
InChI:   InChI=1/C15H14ClF3N2O3S/c1-2-7-21-25(22,23)12-5-3-11(4-6-12)24-14-13(16)8-10(9-20-14)15(17,18)19/h3-6,8-9,21H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.801 g/mol  logS: -4.37851  SlogP: 4.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408523  Sterimol/B1: 3.4073  Sterimol/B2: 3.6091  Sterimol/B3: 3.99268
  Sterimol/B4: 6.53408  Sterimol/L: 18.3555 
 
 Surface and Volume Properties
  Accessible surface: 606.145  Positive charged surface: 278.38  Negative charged surface: 327.765  Volume: 310.5
  Hydrophobic surface: 389.278  Hydrophilic surface: 216.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.