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IBS-ZINC02256441

 MMsINC code: MMs01816503
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)=64.7343 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: 0.201055  Sterimol/B1: 2.45796  Sterimol/B2: 3.65288  Sterimol/B3: 4.00163
  Sterimol/B4: 8.94823  Sterimol/L: 11.4058 
 
 Surface and Volume Properties
  Accessible surface: 466.426  Positive charged surface: 282.543  Negative charged surface: 183.883  Volume: 238.375
  Hydrophobic surface: 313.989  Hydrophilic surface: 152.437
 
 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.