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ASINEX-ZINC02314520

 MMsINC code: MMs00268648
Type: Neutral
Formula: C10H12N2O6S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O6S/c13-10(14)6-3-7-11-19(17,18)9-5-2-1-4-8(9)12(15)16/h1-2,4-5,11H,3,6-7H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.28 g/mol  logS: -2.09262  SlogP: 0.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154169  Sterimol/B1: 2.8164  Sterimol/B2: 3.15644  Sterimol/B3: 5.5355
  Sterimol/B4: 5.68121  Sterimol/L: 13.8344 
 
 Surface and Volume Properties
  Accessible surface: 469.519  Positive charged surface: 235.468  Negative charged surface: 234.051  Volume: 229.625
  Hydrophobic surface: 239.919  Hydrophilic surface: 229.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00268649
ASINEX-ZINC02314520