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NCID-ZINC01624294

 MMsINC code: MMs02271348
Type: Neutral
Formula: C14H11NO6S
SMILES:   S(=O)(=O)(Cc1ccc(cc1)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11NO6S/c16-14(17)11-3-1-10(2-4-11)9-22(20,21)13-7-5-12(6-8-13)15(18)19/h1-8H,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.309 g/mol  logS: -4.0531  SlogP: 2.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220518  Sterimol/B1: 2.36059  Sterimol/B2: 2.46082  Sterimol/B3: 3.79414
  Sterimol/B4: 4.9516  Sterimol/L: 17.7604 
 
 Surface and Volume Properties
  Accessible surface: 510.775  Positive charged surface: 223.102  Negative charged surface: 287.673  Volume: 263
  Hydrophobic surface: 284.035  Hydrophilic surface: 226.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02271349
NCID-ZINC01624294