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CHEMDIV-ZINC06746612

 MMsINC code: MMs01009438
Type: Neutral
Formula: C13H16FNO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1cc(F)c(cc1)C
InChI:   InChI=1/C13H16FNO4S/c1-9-2-3-11(8-12(9)14)20(18,19)15-6-4-10(5-7-15)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=13.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.338 g/mol  logS: -2.05859  SlogP: 1.61942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213677  Sterimol/B1: 3.44188  Sterimol/B2: 3.78546  Sterimol/B3: 3.78812
  Sterimol/B4: 6.62114  Sterimol/L: 12.8286 
 
 Surface and Volume Properties
  Accessible surface: 484.379  Positive charged surface: 281.638  Negative charged surface: 202.741  Volume: 257.25
  Hydrophobic surface: 336.224  Hydrophilic surface: 148.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01009439
CHEMDIV-ZINC06746612