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ASINEX-ZINC00223840

 MMsINC code: MMs00094092
Type: Neutral
Formula: C7H7NO3S2
SMILES:   s1c(SCC)c(cc1[N+](=O)[O-])C=O
InChI:   InChI=1/C7H7NO3S2/c1-2-12-7-5(4-9)3-6(13-7)8(10)11/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -3.8061  SlogP: 2.5808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196195  Sterimol/B1: 2.37455  Sterimol/B2: 2.37594  Sterimol/B3: 4.63355
  Sterimol/B4: 5.25168  Sterimol/L: 12.2946 
 
 Surface and Volume Properties
  Accessible surface: 386.868  Positive charged surface: 170.831  Negative charged surface: 216.037  Volume: 174.125
  Hydrophobic surface: 186.332  Hydrophilic surface: 200.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.