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PUBCHEM-ZINC04687534

 MMsINC code: MMs03156454
Type: Neutral
Formula: C10H12F3N3O4S
SMILES:   S(=O)(=O)(NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C
InChI:   InChI=1/C10H12F3N3O4S/c1-21(19,20)15-5-4-14-8-3-2-7(10(11,12)13)6-9(8)16(17)18/h2-3,6,14-15H,4-5H2,1H3

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Potential Energy
Epot(MMFF94)=68.7121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.283 g/mol  logS: -2.83658  SlogP: 1.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299216  Sterimol/B1: 2.49732  Sterimol/B2: 4.28847  Sterimol/B3: 4.47779
  Sterimol/B4: 4.72501  Sterimol/L: 15.7599 
 
 Surface and Volume Properties
  Accessible surface: 506.74  Positive charged surface: 198.296  Negative charged surface: 308.444  Volume: 243.875
  Hydrophobic surface: 224.233  Hydrophilic surface: 282.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.