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PUBCHEM-ZINC06092568

 MMsINC code: MMs03538699
Type: Neutral
Formula: C8H7NO3S2
SMILES:   s1c2cc(O)ccc2cc1S(=O)(=O)N
InChI:   InChI=1/C8H7NO3S2/c9-14(11,12)8-3-5-1-2-6(10)4-7(5)13-8/h1-4,10H,(H2,9,11,12)

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Potential Energy
Epot(MMFF94)=15.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.28 g/mol  logS: -3.06123  SlogP: 1.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466551  Sterimol/B1: 2.5486  Sterimol/B2: 2.9689  Sterimol/B3: 3.04115
  Sterimol/B4: 5.35262  Sterimol/L: 12.5553 
 
 Surface and Volume Properties
  Accessible surface: 387.077  Positive charged surface: 177.278  Negative charged surface: 204.264  Volume: 176.75
  Hydrophobic surface: 199.844  Hydrophilic surface: 187.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03538700
PUBCHEM-ZINC06092568