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ENAMINE-ZINC02617553

 MMsINC code: MMs01253359
Type: Neutral
Formula: C11H14F3N2O3S+
SMILES:   S(=O)(=O)(N1CC[NH2+]CC1)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C11H13F3N2O3S/c12-11(13,14)19-9-1-3-10(4-2-9)20(17,18)16-7-5-15-6-8-16/h1-4,15H,5-8H2/p+1

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Potential Energy
Epot(MMFF94)=49.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.304 g/mol  logS: -2.37916  SlogP: 0.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167086  Sterimol/B1: 3.00341  Sterimol/B2: 3.11823  Sterimol/B3: 5.56106
  Sterimol/B4: 5.64274  Sterimol/L: 13.4372 
 
 Surface and Volume Properties
  Accessible surface: 474.207  Positive charged surface: 260.668  Negative charged surface: 213.539  Volume: 244.25
  Hydrophobic surface: 238.802  Hydrophilic surface: 235.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01253360
ENAMINE-ZINC02617553