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ENAMINE-ZINC03358512

 MMsINC code: MMs01394378
Type: Neutral
Formula: C17H20N4O2S2
SMILES:   s1c(nnc1SCC)NC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
InChI:   InChI=1/C17H20N4O2S2/c1-3-24-17-20-19-16(25-17)18-15(23)13-8-14(22)21(10-13)9-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,18,19,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=40.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.505 g/mol  logS: -5.57117  SlogP: 3.21212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424417  Sterimol/B1: 3.50239  Sterimol/B2: 3.84324  Sterimol/B3: 4.68395
  Sterimol/B4: 5.67575  Sterimol/L: 21.5754 
 
 Surface and Volume Properties
  Accessible surface: 640.882  Positive charged surface: 377.502  Negative charged surface: 263.38  Volume: 344.875
  Hydrophobic surface: 451.284  Hydrophilic surface: 189.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.