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AURORAFEINCHEMIE-ZINC04310127

 MMsINC code: MMs00469442
Type: Neutral
Formula: C15H26N2O3S
SMILES:   S(CCC(NC(=O)NCCC=1CCCCC=1)C(OC)=O)C
InChI:   InChI=1/C15H26N2O3S/c1-20-14(18)13(9-11-21-2)17-15(19)16-10-8-12-6-4-3-5-7-12/h6,13H,3-5,7-11H2,1-2H3,(H2,16,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=14.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.45 g/mol  logS: -3.1735  SlogP: 2.4708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420035  Sterimol/B1: 2.00772  Sterimol/B2: 3.03105  Sterimol/B3: 3.91306
  Sterimol/B4: 10.5351  Sterimol/L: 17.0432 
 
 Surface and Volume Properties
  Accessible surface: 630.97  Positive charged surface: 462.918  Negative charged surface: 168.053  Volume: 316.875
  Hydrophobic surface: 490.56  Hydrophilic surface: 140.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.