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COMGENEX-ZINC04805720

 MMsINC code: MMs01163221
Type: Neutral
Formula: C18H24N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H24N4O3S/c1-4-5-6-7-15(23)19-12(2)16(24)20-18-22-21-17(26-18)13-8-10-14(25-3)11-9-13/h8-12H,4-7H2,1-3H3,(H,19,23)(H,20,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=69.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -6.51579  SlogP: 3.2372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113636  Sterimol/B1: 2.9695  Sterimol/B2: 3.03173  Sterimol/B3: 3.68977
  Sterimol/B4: 6.17243  Sterimol/L: 25.5843 
 
 Surface and Volume Properties
  Accessible surface: 689.099  Positive charged surface: 456.492  Negative charged surface: 232.607  Volume: 360.25
  Hydrophobic surface: 504.94  Hydrophilic surface: 184.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.