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ENAMINE-ZINC03503859

 MMsINC code: MMs01478364
Type: Neutral
Formula: C13H15N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NC(=O)NC(C)C)cccc2
InChI:   InChI=1/C13H15N3O2S2/c1-8(2)14-12(18)16-11(17)7-19-13-15-9-5-3-4-6-10(9)20-13/h3-6,8H,7H2,1-2H3,(H2,14,16,17,18)

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Potential Energy
Epot(MMFF94)=26.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.414 g/mol  logS: -4.74865  SlogP: 2.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158299  Sterimol/B1: 2.4625  Sterimol/B2: 3.01472  Sterimol/B3: 4.0414
  Sterimol/B4: 5.04271  Sterimol/L: 19.3315 
 
 Surface and Volume Properties
  Accessible surface: 557.757  Positive charged surface: 316.288  Negative charged surface: 241.469  Volume: 274.875
  Hydrophobic surface: 345.684  Hydrophilic surface: 212.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.