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PUBCHEM-ZINC00439882

 MMsINC code: MMs02683656
Type: Neutral
Formula: C15H15NO4S2
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H15NO4S2/c17-15(18)13-11-8-4-5-9-12(11)21-14(13)16-22(19,20)10-6-2-1-3-7-10/h1-3,6-7,16H,4-5,8-9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=48.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -4.06994  SlogP: 3.12584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117169  Sterimol/B1: 2.46195  Sterimol/B2: 2.82754  Sterimol/B3: 5.57713
  Sterimol/B4: 7.71738  Sterimol/L: 13.4181 
 
 Surface and Volume Properties
  Accessible surface: 525.798  Positive charged surface: 290.708  Negative charged surface: 235.09  Volume: 282.75
  Hydrophobic surface: 365.664  Hydrophilic surface: 160.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02683657
PUBCHEM-ZINC00439882