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PUBCHEM-ZINC02066517

 MMsINC code: MMs02868580
Type: Neutral
Formula: C12H8N2O5S
SMILES:   S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1O
InChI:   InChI=1/C12H8N2O5S/c15-10-3-1-2-4-12(10)20-11-6-5-8(13(16)17)7-9(11)14(18)19/h1-7,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.271 g/mol  logS: -5.44865  SlogP: 3.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123921  Sterimol/B1: 3.69942  Sterimol/B2: 4.01598  Sterimol/B3: 4.2101
  Sterimol/B4: 6.0711  Sterimol/L: 13.524 
 
 Surface and Volume Properties
  Accessible surface: 459.786  Positive charged surface: 178.098  Negative charged surface: 281.689  Volume: 232.75
  Hydrophobic surface: 243.509  Hydrophilic surface: 216.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.