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PUBCHEM-ZINC03643133

 MMsINC code: MMs03032118
Type: Neutral
Formula: C11H11NO3S
SMILES:   s1nc(OC)c2cc(OCC3OC3)ccc12
InChI:   InChI=1/C11H11NO3S/c1-13-11-9-4-7(14-5-8-6-15-8)2-3-10(9)16-12-11/h2-4,8H,5-6H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=47.983 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: 0.0140059  Sterimol/B1: 2.3806  Sterimol/B2: 2.55706  Sterimol/B3: 2.93754
  Sterimol/B4: 6.3525  Sterimol/L: 14.7252 
 
 Surface and Volume Properties
  Accessible surface: 448.611  Positive charged surface: 306.492  Negative charged surface: 136.558  Volume: 211.25
  Hydrophobic surface: 384.599  Hydrophilic surface: 64.012
 
 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.