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PHARMEK-ZINC01896670

 MMsINC code: MMs02624012
Type: Neutral
Formula: C10H16F3NO4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(O)=O)C(F)(F)F
InChI:   InChI=1/C10H16F3NO4S/c1-9(2,3)18-8(17)14-6(7(15)16)4-5-19-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.301 g/mol  logS: -3.15  SlogP: 3.0273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843078  Sterimol/B1: 2.14101  Sterimol/B2: 3.41214  Sterimol/B3: 4.67306
  Sterimol/B4: 7.42514  Sterimol/L: 14.0389 
 
 Surface and Volume Properties
  Accessible surface: 513.179  Positive charged surface: 257.248  Negative charged surface: 255.931  Volume: 246.5
  Hydrophobic surface: 193.864  Hydrophilic surface: 319.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02624013
PHARMEK-ZINC01896670