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PUBCHEM-ZINC05764903

 MMsINC code: MMs03378426
Type: Neutral
Formula: C12H14ClF3NO4PS
SMILES:   ClCCCCOP(=S)(Oc1cc(C(F)(F)F)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H14ClF3NO4PS/c1-22(23,20-7-3-2-6-13)21-9-4-5-11(17(18)19)10(8-9)12(14,15)16/h4-5,8H,2-3,6-7H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=77.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.734 g/mol  logS: -5.58234  SlogP: 5.2788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323113  Sterimol/B1: 2.10996  Sterimol/B2: 3.22551  Sterimol/B3: 3.549
  Sterimol/B4: 6.78515  Sterimol/L: 18.7178 
 
 Surface and Volume Properties
  Accessible surface: 569.46  Positive charged surface: 227.241  Negative charged surface: 342.219  Volume: 296.5
  Hydrophobic surface: 261.952  Hydrophilic surface: 307.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.