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COMGENEX-ZINC04912589

 MMsINC code: MMs01167568
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1cc(nc1NC(=O)CN(CC(C)C)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C18H24N4O2S/c1-13(2)10-22(11-16(23)21-17-20-14(3)12-25-17)18(24)19-9-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,19,24)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=41.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -3.77818  SlogP: 3.52422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06731  Sterimol/B1: 3.63735  Sterimol/B2: 3.72567  Sterimol/B3: 3.9583
  Sterimol/B4: 7.33938  Sterimol/L: 19.0225 
 
 Surface and Volume Properties
  Accessible surface: 658.147  Positive charged surface: 404.739  Negative charged surface: 253.408  Volume: 347.875
  Hydrophobic surface: 515.978  Hydrophilic surface: 142.169
 
 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.