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ASINEX-ZINC00266455

 MMsINC code: MMs00103180
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1c(NC(=O)C2CC2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C13H17NO3S/c1-3-9-7-10(13(16)17-4-2)12(18-9)14-11(15)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=40.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -3.08494  SlogP: 2.83567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470846  Sterimol/B1: 2.05912  Sterimol/B2: 2.43954  Sterimol/B3: 3.86709
  Sterimol/B4: 9.99549  Sterimol/L: 14.0184 
 
 Surface and Volume Properties
  Accessible surface: 529.206  Positive charged surface: 350.597  Negative charged surface: 178.609  Volume: 256.5
  Hydrophobic surface: 375.926  Hydrophilic surface: 153.28
 
 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.