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NCID-ZINC01703425

 MMsINC code: MMs02332477
Type: Neutral
Formula: C6H10NO3S2+
SMILES:   s1cc([n+](c1)CCS(O)(=O)=O)C
InChI:   InChI=1/C6H9NO3S2/c1-6-4-11-5-7(6)2-3-12(8,9)10/h4-5H,2-3H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=4.26709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.282 g/mol  logS: -0.45807  SlogP: -0.06748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104841  Sterimol/B1: 2.06173  Sterimol/B2: 2.70329  Sterimol/B3: 3.04525
  Sterimol/B4: 6.02373  Sterimol/L: 11.3714 
 
 Surface and Volume Properties
  Accessible surface: 369.917  Positive charged surface: 181.665  Negative charged surface: 188.252  Volume: 165.75
  Hydrophobic surface: 225.206  Hydrophilic surface: 144.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02332478
NCID-ZINC01703425