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NCID-ZINC01600016

 MMsINC code: MMs02253221
Type: Neutral
Formula: C12H7NO5S
SMILES:   s1cccc1C(=O)c1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C12H7NO5S/c14-11(10-2-1-5-19-10)9-6-7(13(17)18)3-4-8(9)12(15)16/h1-6H,(H,15,16)

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Potential Energy
Epot(MMFF94)=67.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.256 g/mol  logS: -4.02399  SlogP: 2.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124092  Sterimol/B1: 3.61568  Sterimol/B2: 3.96598  Sterimol/B3: 4.47305
  Sterimol/B4: 6.30235  Sterimol/L: 13.3503 
 
 Surface and Volume Properties
  Accessible surface: 444.922  Positive charged surface: 171.24  Negative charged surface: 273.682  Volume: 221.875
  Hydrophobic surface: 256.204  Hydrophilic surface: 188.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02253222
NCID-ZINC01600016