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PUBCHEM-ZINC06019788

 MMsINC code: MMs03495005
Type: Neutral
Formula: C8H7NO4S2
SMILES:   S(SC)C(Oc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C8H7NO4S2/c1-14-15-8(10)13-7-4-2-6(3-5-7)9(11)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.279 g/mol  logS: -4.67291  SlogP: 3.1048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0766213  Sterimol/B1: 2.4345  Sterimol/B2: 2.96176  Sterimol/B3: 4.25176
  Sterimol/B4: 4.5614  Sterimol/L: 13.5353 
 
 Surface and Volume Properties
  Accessible surface: 423.806  Positive charged surface: 149.648  Negative charged surface: 274.158  Volume: 195
  Hydrophobic surface: 267.345  Hydrophilic surface: 156.461
 
 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.