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PUBCHEM-ZINC06884504

 MMsINC code: MMs03888827
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)c1ccccc1C(O)=O
InChI:   InChI=1/C14H11NO4S/c16-14(17)12-6-1-2-7-13(12)20-9-10-4-3-5-11(8-10)15(18)19/h1-8H,9H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=86.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -4.93381  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101848  Sterimol/B1: 3.35151  Sterimol/B2: 4.44883  Sterimol/B3: 4.51237
  Sterimol/B4: 6.45143  Sterimol/L: 14.9328 
 
 Surface and Volume Properties
  Accessible surface: 499.903  Positive charged surface: 229.824  Negative charged surface: 270.079  Volume: 250.625
  Hydrophobic surface: 306.836  Hydrophilic surface: 193.067
 
 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


MMs03888828
PUBCHEM-ZINC06884504