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ENAMINE-ZINC02656694

 MMsINC code: MMs01279453
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N(Cc2ccccc2)C(C)C)[nH]n1
InChI:   InChI=1/C18H20N4OS2/c1-13(2)22(11-14-7-4-3-5-8-14)16(23)12-25-18-19-17(20-21-18)15-9-6-10-24-15/h3-10,13H,11-12H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=77.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.40363  SlogP: 4.3289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777812  Sterimol/B1: 2.96355  Sterimol/B2: 3.41872  Sterimol/B3: 4.62628
  Sterimol/B4: 7.3721  Sterimol/L: 17.7665 
 
 Surface and Volume Properties
  Accessible surface: 630.431  Positive charged surface: 346.971  Negative charged surface: 283.46  Volume: 346.5
  Hydrophobic surface: 451.23  Hydrophilic surface: 179.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.