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MAYBRIDGE-ZINC00129184

 MMsINC code: MMs02136876
Type: Neutral
Formula: C12H13NO4S
SMILES:   S1(=O)(=O)CCOC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=49.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -2.51212  SlogP: 1.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769033  Sterimol/B1: 2.45661  Sterimol/B2: 2.56432  Sterimol/B3: 4.08381
  Sterimol/B4: 6.22061  Sterimol/L: 14.2076 
 
 Surface and Volume Properties
  Accessible surface: 458.186  Positive charged surface: 247.22  Negative charged surface: 210.966  Volume: 230.125
  Hydrophobic surface: 354.015  Hydrophilic surface: 104.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.