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PUBCHEM-ZINC02852588

 MMsINC code: MMs02939165
Type: Neutral
Formula: C16H13F3N2O2S
SMILES:   S=C(Nc1ccccc1C(F)(F)F)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H13F3N2O2S/c17-16(18,19)12-3-1-2-4-13(12)21-15(24)20-9-10-5-7-11(8-6-10)14(22)23/h1-8H,9H2,(H,22,23)(H2,20,21,24)

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Potential Energy
Epot(MMFF94)=84.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.352 g/mol  logS: -5.43868  SlogP: 4.4681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390855  Sterimol/B1: 3.17992  Sterimol/B2: 3.54808  Sterimol/B3: 3.92575
  Sterimol/B4: 5.36931  Sterimol/L: 17.9521 
 
 Surface and Volume Properties
  Accessible surface: 565.146  Positive charged surface: 256.435  Negative charged surface: 308.71  Volume: 292.125
  Hydrophobic surface: 296.592  Hydrophilic surface: 268.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02939166
PUBCHEM-ZINC02852588