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PUBCHEM-ZINC05456593

 MMsINC code: MMs03274963
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1ccc(NC(=O)CCC)c1C(OC)=O
InChI:   InChI=1/C10H13NO3S/c1-3-4-8(12)11-7-5-6-15-9(7)10(13)14-2/h5-6H,3-4H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=35.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.49972  SlogP: 2.2733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205727  Sterimol/B1: 2.35932  Sterimol/B2: 2.49606  Sterimol/B3: 2.84857
  Sterimol/B4: 6.92066  Sterimol/L: 14.6328 
 
 Surface and Volume Properties
  Accessible surface: 442.936  Positive charged surface: 285.614  Negative charged surface: 157.323  Volume: 207.75
  Hydrophobic surface: 352.839  Hydrophilic surface: 90.097
 
 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.