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PUBCHEM-ZINC03643127

 MMsINC code: MMs03032115
Type: Neutral
Formula: C11H11NO3S
SMILES:   s1nc(OC)c2c1c(OCC1OC1)ccc2
InChI:   InChI=1/C11H11NO3S/c1-13-11-8-3-2-4-9(10(8)16-12-11)15-6-7-5-14-7/h2-4,7H,5-6H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=49.7578 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: 0.0137086  Sterimol/B1: 2.36921  Sterimol/B2: 2.94426  Sterimol/B3: 3.54405
  Sterimol/B4: 5.61753  Sterimol/L: 15.5394 
 
 Surface and Volume Properties
  Accessible surface: 447.057  Positive charged surface: 305.251  Negative charged surface: 136.246  Volume: 211.625
  Hydrophobic surface: 387.523  Hydrophilic surface: 59.534
 
 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.