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NCID-ZINC01624329

 MMsINC code: MMs02271388
Type: Neutral
Formula: C15H11NO6S
SMILES:   S(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C15H11NO6S/c17-14(18)9-5-6-10(12(7-9)16(21)22)8-23-13-4-2-1-3-11(13)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.32 g/mol  logS: -4.90321  SlogP: 3.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929796  Sterimol/B1: 3.3267  Sterimol/B2: 3.37142  Sterimol/B3: 5.12444
  Sterimol/B4: 6.30108  Sterimol/L: 16.1247 
 
 Surface and Volume Properties
  Accessible surface: 525.923  Positive charged surface: 255.963  Negative charged surface: 269.96  Volume: 276
  Hydrophobic surface: 258.153  Hydrophilic surface: 267.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02271389
NCID-ZINC01624329