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CHEMBRIDGE-ZINC02872929

 MMsINC code: MMs00730805
Type: Neutral
Formula: C14H8F3NO4S
SMILES:   S(c1ccccc1C(O)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H8F3NO4S/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)

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Potential Energy
Epot(MMFF94)=108.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.281 g/mol  logS: -6.04632  SlogP: 4.7745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129401  Sterimol/B1: 2.49344  Sterimol/B2: 3.78462  Sterimol/B3: 5.14291
  Sterimol/B4: 6.47475  Sterimol/L: 14.0896 
 
 Surface and Volume Properties
  Accessible surface: 490.702  Positive charged surface: 178.294  Negative charged surface: 312.409  Volume: 260.125
  Hydrophobic surface: 223.15  Hydrophilic surface: 267.552
 
 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


MMs00730806
CHEMBRIDGE-ZINC02872929