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ENAMINE-ZINC03523655

 MMsINC code: MMs01490439
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C13H19NO3S/c1-8(2)10(4)14-11(15)7-17-13(16)12-9(3)5-6-18-12/h5-6,8,10H,7H2,1-4H3,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -2.96428  SlogP: 2.37402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468065  Sterimol/B1: 2.17497  Sterimol/B2: 3.19919  Sterimol/B3: 4.14642
  Sterimol/B4: 5.70722  Sterimol/L: 16.806 
 
 Surface and Volume Properties
  Accessible surface: 528.947  Positive charged surface: 313.964  Negative charged surface: 214.983  Volume: 260.375
  Hydrophobic surface: 400.617  Hydrophilic surface: 128.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.