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MAYBRIDGE-ZINC01047852

 MMsINC code: MMs02157248
Type: Neutral
Formula: C11H13NO3S2
SMILES:   S1CCCC1C(=O)Nc1ccsc1C(OC)=O
InChI:   InChI=1/C11H13NO3S2/c1-15-11(14)9-7(4-6-17-9)12-10(13)8-3-2-5-16-8/h4,6,8H,2-3,5H2,1H3,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.361 g/mol  logS: -3.31963  SlogP: 2.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419376  Sterimol/B1: 2.05091  Sterimol/B2: 3.28499  Sterimol/B3: 3.67705
  Sterimol/B4: 7.7199  Sterimol/L: 14.5404 
 
 Surface and Volume Properties
  Accessible surface: 475.693  Positive charged surface: 292.104  Negative charged surface: 183.59  Volume: 236.5
  Hydrophobic surface: 373.725  Hydrophilic surface: 101.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.