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PUBCHEM-ZINC05570041

 MMsINC code: MMs03309868
Type: Neutral
Formula: C8H11NO3S2
SMILES:   S(CCO)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)

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Potential Energy
Epot(MMFF94)=11.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.312 g/mol  logS: -2.43035  SlogP: 0.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040721  Sterimol/B1: 2.52803  Sterimol/B2: 3.00552  Sterimol/B3: 3.09352
  Sterimol/B4: 5.28199  Sterimol/L: 14.1919 
 
 Surface and Volume Properties
  Accessible surface: 419.306  Positive charged surface: 230.669  Negative charged surface: 188.638  Volume: 193
  Hydrophobic surface: 199.308  Hydrophilic surface: 219.998
 
 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


MMs03309869
PUBCHEM-ZINC05570041