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ENAMINE-ZINC05014777

 MMsINC code: MMs01574437
Type: Neutral
Formula: C15H22N2O3S2
SMILES:   s1cc(nc1SC(C(=O)NC1CCCC1)C)CC(OCC)=O
InChI:   InChI=1/C15H22N2O3S2/c1-3-20-13(18)8-12-9-21-15(17-12)22-10(2)14(19)16-11-6-4-5-7-11/h9-11H,3-8H2,1-2H3,(H,16,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.4395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.484 g/mol  logS: -4.25668  SlogP: 2.78807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320914  Sterimol/B1: 2.49135  Sterimol/B2: 3.58356  Sterimol/B3: 3.61898
  Sterimol/B4: 6.07139  Sterimol/L: 20.3203 
 
 Surface and Volume Properties
  Accessible surface: 618.99  Positive charged surface: 400.845  Negative charged surface: 218.144  Volume: 315.75
  Hydrophobic surface: 453.81  Hydrophilic surface: 165.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.