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OTAVA-ZINC02889455

 MMsINC code: MMs02581328
Type: Neutral
Formula: C14H16F3NO4S
SMILES:   S(=O)(=O)(NC1(CCCCC1)C(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H16F3NO4S/c15-14(16,17)10-5-4-6-11(9-10)23(21,22)18-13(12(19)20)7-2-1-3-8-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=59.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.345 g/mol  logS: -3.74639  SlogP: 3.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227196  Sterimol/B1: 2.41294  Sterimol/B2: 3.14804  Sterimol/B3: 6.12566
  Sterimol/B4: 6.45974  Sterimol/L: 12.0406 
 
 Surface and Volume Properties
  Accessible surface: 485.171  Positive charged surface: 233.582  Negative charged surface: 251.589  Volume: 276.125
  Hydrophobic surface: 252.02  Hydrophilic surface: 233.151
 
 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


MMs02581329
OTAVA-ZINC02889455