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PUBCHEM-ZINC02790369

 MMsINC code: MMs02927363
Type: Neutral
Formula: C14H12FN3O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1nn(cc1)Cc1cc(F)ccc1
InChI:   InChI=1/C14H12FN3O2S2/c15-12-4-1-3-11(9-12)10-18-7-6-13(16-18)17-22(19,20)14-5-2-8-21-14/h1-9H,10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -3.71592  SlogP: 3.1992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19679  Sterimol/B1: 2.93569  Sterimol/B2: 3.78104  Sterimol/B3: 4.81901
  Sterimol/B4: 7.01248  Sterimol/L: 11.917 
 
 Surface and Volume Properties
  Accessible surface: 488.772  Positive charged surface: 240.526  Negative charged surface: 248.246  Volume: 280.125
  Hydrophobic surface: 363.635  Hydrophilic surface: 125.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.