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ENAMINE-ZINC03238476

 MMsINC code: MMs01323352
Type: Neutral
Formula: C12H15NO3S
SMILES:   s1cccc1C(OCC(=O)N1CCCCC1)=O
InChI:   InChI=1/C12H15NO3S/c14-11(13-6-2-1-3-7-13)9-16-12(15)10-5-4-8-17-10/h4-5,8H,1-3,6-7,9H2

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Potential Energy
Epot(MMFF94)=34.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.39401  SlogP: 1.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030827  Sterimol/B1: 2.81259  Sterimol/B2: 3.23871  Sterimol/B3: 3.73695
  Sterimol/B4: 3.93886  Sterimol/L: 15.6962 
 
 Surface and Volume Properties
  Accessible surface: 478.37  Positive charged surface: 290.376  Negative charged surface: 187.994  Volume: 234.375
  Hydrophobic surface: 402.011  Hydrophilic surface: 76.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.