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ASINEX-ZINC00183471

 MMsINC code: MMs00087038
Type: Neutral
Formula: C8H10N2O5S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)C
InChI:   InChI=1/C8H10N2O5S/c1-15-8-4-3-6(10(11)12)5-7(8)9-16(2,13)14/h3-5,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.243 g/mol  logS: -2.06347  SlogP: 0.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146354  Sterimol/B1: 2.54374  Sterimol/B2: 2.97955  Sterimol/B3: 3.16765
  Sterimol/B4: 8.19418  Sterimol/L: 10.2426 
 
 Surface and Volume Properties
  Accessible surface: 413.603  Positive charged surface: 209.355  Negative charged surface: 204.248  Volume: 192.75
  Hydrophobic surface: 238.58  Hydrophilic surface: 175.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.