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KEYORGANICS-ZINC04110347

 MMsINC code: MMs02124837
Type: Neutral
Formula: C12H12FNO4S
SMILES:   S(=O)(=O)(N1CC2C(C2)C1C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C12H12FNO4S/c13-8-1-3-9(4-2-8)19(17,18)14-6-7-5-10(7)11(14)12(15)16/h1-4,7,10-11H,5-6H2,(H,15,16)/t7-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=70.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.295 g/mol  logS: -2.24137  SlogP: 0.9193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114647  Sterimol/B1: 2.59342  Sterimol/B2: 3.02498  Sterimol/B3: 4.13407
  Sterimol/B4: 6.56017  Sterimol/L: 13.2739 
 
 Surface and Volume Properties
  Accessible surface: 446.185  Positive charged surface: 242.259  Negative charged surface: 203.925  Volume: 234
  Hydrophobic surface: 305.364  Hydrophilic surface: 140.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02124838
KEYORGANICS-ZINC04110347