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PUBCHEM-ZINC03643130

 MMsINC code: MMs03032117
Type: Neutral
Formula: C11H11NO3S
SMILES:   s1nc(OC)c2c1cc(OCC1OC1)cc2
InChI:   InChI=1/C11H11NO3S/c1-13-11-9-3-2-7(4-10(9)16-12-11)14-5-8-6-15-8/h2-4,8H,5-6H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=47.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -2.63651  SlogP: 2.0825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0128125  Sterimol/B1: 2.37594  Sterimol/B2: 2.49281  Sterimol/B3: 2.94456
  Sterimol/B4: 5.68039  Sterimol/L: 15.4242 
 
 Surface and Volume Properties
  Accessible surface: 447.234  Positive charged surface: 305.705  Negative charged surface: 135.969  Volume: 210.5
  Hydrophobic surface: 383.736  Hydrophilic surface: 63.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.