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ENAMINE-ZINC05101651

 MMsINC code: MMs01585517
Type: Neutral
Formula: C15H16N2O3S2
SMILES:   s1cc(nc1SCC(=O)NCc1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C15H16N2O3S2/c1-10-8-21-15(17-10)22-9-13(18)16-7-11-3-5-12(6-4-11)14(19)20-2/h3-6,8H,7,9H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=54.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -4.51324  SlogP: 2.91302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306456  Sterimol/B1: 3.54319  Sterimol/B2: 3.61302  Sterimol/B3: 3.85841
  Sterimol/B4: 5.35401  Sterimol/L: 20.7483 
 
 Surface and Volume Properties
  Accessible surface: 611.398  Positive charged surface: 364.847  Negative charged surface: 246.551  Volume: 301.625
  Hydrophobic surface: 452.652  Hydrophilic surface: 158.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.