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PUBCHEM-ZINC03118897

 MMsINC code: MMs02996191
Type: Neutral
Formula: C15H6Cl2F3N3O2S2
SMILES:   Clc1cc(Cl)ccc1-c1nnsc1Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C15H6Cl2F3N3O2S2/c16-8-2-3-9(10(17)6-8)13-14(27-22-21-13)26-12-4-1-7(15(18,19)20)5-11(12)23(24)25/h1-6H

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Potential Energy
Epot(MMFF94)=125.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.264 g/mol  logS: -8.94621  SlogP: 6.9016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666404  Sterimol/B1: 2.74287  Sterimol/B2: 3.96489  Sterimol/B3: 4.22577
  Sterimol/B4: 6.25106  Sterimol/L: 16.9833 
 
 Surface and Volume Properties
  Accessible surface: 581.577  Positive charged surface: 155.745  Negative charged surface: 425.832  Volume: 320.125
  Hydrophobic surface: 377.445  Hydrophilic surface: 204.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.