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ENAMINE-ZINC03344780

 MMsINC code: MMs01385502
Type: Neutral
Formula: C15H22N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C15H22N2O4S/c1-12(2)15(18)16-8-10-17(11-9-16)22(19,20)14-6-4-13(21-3)5-7-14/h4-7,12H,8-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -1.97514  SlogP: 1.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102182  Sterimol/B1: 2.27391  Sterimol/B2: 3.36486  Sterimol/B3: 4.61654
  Sterimol/B4: 6.93316  Sterimol/L: 16.9511 
 
 Surface and Volume Properties
  Accessible surface: 554.615  Positive charged surface: 377.992  Negative charged surface: 176.623  Volume: 301.75
  Hydrophobic surface: 425.416  Hydrophilic surface: 129.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.