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PUBCHEM-ZINC05139049

 MMsINC code: MMs03211065
Type: Ionized
Formula: C17H14F3NO3S-2
SMILES:   [S-]CC(C(=O)NC(Cc1c2c(ccc1)cccc2)C(=O)[O-])C(F)(F)F
InChI:   InChI=1/C17H16F3NO3S/c18-17(19,20)13(9-25)15(22)21-14(16(23)24)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13-14,25H,8-9H2,(H,21,22)(H,23,24)/p-2/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.363 g/mol  logS: -5.68838  SlogP: 1.76227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699282  Sterimol/B1: 2.41297  Sterimol/B2: 3.33856  Sterimol/B3: 4.12358
  Sterimol/B4: 8.1334  Sterimol/L: 15.9367 
 
 Surface and Volume Properties
  Accessible surface: 562.24  Positive charged surface: 208.01  Negative charged surface: 345.402  Volume: 307.125
  Hydrophobic surface: 314.324  Hydrophilic surface: 247.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03211064
PUBCHEM-ZINC05139049