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PUBCHEM-ZINC00522041

 MMsINC code: MMs02699418
Type: Neutral
Formula: C13H13NO3S
SMILES:   S(\C(\Nc1ccccc1)=C/1\C(=O)COC\1=O)CC
InChI:   InChI=1/C13H13NO3S/c1-2-18-12(11-10(15)8-17-13(11)16)14-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3/b12-11+

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Potential Energy
Epot(MMFF94)=64.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -4.02571  SlogP: 2.1891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192883  Sterimol/B1: 2.26268  Sterimol/B2: 3.52614  Sterimol/B3: 4.05192
  Sterimol/B4: 8.58364  Sterimol/L: 12.093 
 
 Surface and Volume Properties
  Accessible surface: 467.89  Positive charged surface: 283.495  Negative charged surface: 184.395  Volume: 240.5
  Hydrophobic surface: 314.449  Hydrophilic surface: 153.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.