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MAYBRIDGE-ZINC00149615

 MMsINC code: MMs02141409
Type: Neutral
Formula: C7H7NO4S2
SMILES:   s1ccc([N+](=O)[O-])c1SCC(OC)=O
InChI:   InChI=1/C7H7NO4S2/c1-12-6(9)4-14-7-5(8(10)11)2-3-13-7/h2-3H,4H2,1H3

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Potential Energy
Epot(MMFF94)=57.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.268 g/mol  logS: -3.56969  SlogP: 1.9214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127173  Sterimol/B1: 2.37562  Sterimol/B2: 2.37682  Sterimol/B3: 4.22826
  Sterimol/B4: 4.59083  Sterimol/L: 13.5404 
 
 Surface and Volume Properties
  Accessible surface: 405.824  Positive charged surface: 196.927  Negative charged surface: 208.898  Volume: 183.625
  Hydrophobic surface: 256.864  Hydrophilic surface: 148.96
 
 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.