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ENAMINE-ZINC03592225

 MMsINC code: MMs01519087
Type: Neutral
Formula: C15H19N3OS2
SMILES:   s1c(nnc1SCC)NC(=O)C(CCC)c1ccccc1
InChI:   InChI=1/C15H19N3OS2/c1-3-8-12(11-9-6-5-7-10-11)13(19)16-14-17-18-15(21-14)20-4-2/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.469 g/mol  logS: -6.53711  SlogP: 4.1725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541188  Sterimol/B1: 2.38422  Sterimol/B2: 2.75547  Sterimol/B3: 4.72393
  Sterimol/B4: 8.47617  Sterimol/L: 16.869 
 
 Surface and Volume Properties
  Accessible surface: 590.318  Positive charged surface: 342.329  Negative charged surface: 247.989  Volume: 305.625
  Hydrophobic surface: 424.581  Hydrophilic surface: 165.737
 
 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.