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ENAMINE-ZINC03290407

 MMsINC code: MMs01352949
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(c1ccc([N+](=O)[O-])cc1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(15(18)19)8-12(13)14(16)17/h2-8H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=78.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -5.46369  SlogP: 3.75262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069001  Sterimol/B1: 3.55176  Sterimol/B2: 3.77056  Sterimol/B3: 4.99343
  Sterimol/B4: 5.55034  Sterimol/L: 14.4715 
 
 Surface and Volume Properties
  Accessible surface: 487.973  Positive charged surface: 233.407  Negative charged surface: 254.565  Volume: 249.875
  Hydrophobic surface: 298.073  Hydrophilic surface: 189.9
 
 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


MMs01352950
ENAMINE-ZINC03290407