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ENAMINE-ZINC03216803

 MMsINC code: MMs01310612
Type: Tautomer
Formula: C10H21F3N2O3S+2
SMILES:   S(OCC(F)(F)F)(=O)(=O)CC[NH+]1CC[NH+](CC1)CC
InChI:   InChI=1/C10H19F3N2O3S/c1-2-14-3-5-15(6-4-14)7-8-19(16,17)18-9-10(11,12)13/h2-9H2,1H3/p+2

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Potential Energy
Epot(MMFF94)=72.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.349 g/mol  logS: -1.26231  SlogP: -1.8817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0873156  Sterimol/B1: 3.0508  Sterimol/B2: 3.2632  Sterimol/B3: 4.05674
  Sterimol/B4: 4.81244  Sterimol/L: 15.5445 
 
 Surface and Volume Properties
  Accessible surface: 504.015  Positive charged surface: 326.968  Negative charged surface: 177.047  Volume: 256
  Hydrophobic surface: 270.867  Hydrophilic surface: 233.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01310611
ENAMINE-ZINC03216803