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KEYORGANICS-ZINC04085091

 MMsINC code: MMs02121445
Type: Neutral
Formula: C20H16FNO2S2
SMILES:   S(c1ccc(cc1[N+](=O)[O-])CSc1ccc(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C20H16FNO2S2/c1-14-2-7-18(8-3-14)26-20-11-4-15(12-19(20)22(23)24)13-25-17-9-5-16(21)6-10-17/h2-12H,13H2,1H3

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Potential Energy
Epot(MMFF94)=100.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.483 g/mol  logS: -8.57857  SlogP: 6.75222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574886  Sterimol/B1: 2.18233  Sterimol/B2: 3.5712  Sterimol/B3: 4.1764
  Sterimol/B4: 9.35496  Sterimol/L: 19.1286 
 
 Surface and Volume Properties
  Accessible surface: 631.827  Positive charged surface: 292.338  Negative charged surface: 339.489  Volume: 343.5
  Hydrophobic surface: 503.058  Hydrophilic surface: 128.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.