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OTAVA-ZINC01795953

 MMsINC code: MMs02564026
Type: Neutral
Formula: C12H14F3NO4S
SMILES:   S(=O)(=O)(NCCCCC(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C12H14F3NO4S/c13-12(14,15)9-4-3-5-10(8-9)21(19,20)16-7-2-1-6-11(17)18/h3-5,8,16H,1-2,6-7H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=11.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.307 g/mol  logS: -2.56071  SlogP: 2.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977102  Sterimol/B1: 2.38954  Sterimol/B2: 2.70919  Sterimol/B3: 5.73461
  Sterimol/B4: 6.50395  Sterimol/L: 16.1464 
 
 Surface and Volume Properties
  Accessible surface: 524.237  Positive charged surface: 245.676  Negative charged surface: 278.56  Volume: 256.125
  Hydrophobic surface: 239.806  Hydrophilic surface: 284.431
 
 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


MMs02564027
OTAVA-ZINC01795953