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ENAMINE-ZINC04947794

 MMsINC code: MMs01568591
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(C(C(=O)NCc1ccccc1)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H20N4O2S/c1-12-15(9-10-24-12)16-20-21-18(22(16)3)25-13(2)17(23)19-11-14-7-5-4-6-8-14/h4-10,13H,11H2,1-3H3,(H,19,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -6.36591  SlogP: 3.80612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499856  Sterimol/B1: 2.1566  Sterimol/B2: 3.75043  Sterimol/B3: 4.44045
  Sterimol/B4: 6.91634  Sterimol/L: 19.8178 
 
 Surface and Volume Properties
  Accessible surface: 644.414  Positive charged surface: 370.289  Negative charged surface: 274.126  Volume: 339
  Hydrophobic surface: 510.339  Hydrophilic surface: 134.075
 
 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.