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OTAVA-ZINC00619901

 MMsINC code: MMs02555460
Type: Neutral
Formula: C10H12FNO4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1cc(C)c(F)cc1
InChI:   InChI=1/C10H12FNO4S/c1-7-6-8(2-3-9(7)11)17(15,16)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=-3.67191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.273 g/mol  logS: -1.55607  SlogP: 0.88712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137496  Sterimol/B1: 2.13552  Sterimol/B2: 4.29997  Sterimol/B3: 4.64805
  Sterimol/B4: 5.8027  Sterimol/L: 13.6845 
 
 Surface and Volume Properties
  Accessible surface: 455.086  Positive charged surface: 239.208  Negative charged surface: 215.879  Volume: 213.875
  Hydrophobic surface: 271.063  Hydrophilic surface: 184.023
 
 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


MMs02555461
OTAVA-ZINC00619901