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ENAMINE-ZINC05210583

 MMsINC code: MMs01597143
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(CC(=O)N(CC(=O)NC(C)C)CC)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O3S/c1-5-22(10-15(23)19-12(2)3)16(24)11-26-18-21-20-17(25-18)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=65.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -6.66975  SlogP: 2.51022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224217  Sterimol/B1: 2.28237  Sterimol/B2: 3.19403  Sterimol/B3: 3.44461
  Sterimol/B4: 8.50754  Sterimol/L: 22.2877 
 
 Surface and Volume Properties
  Accessible surface: 685.173  Positive charged surface: 413.921  Negative charged surface: 271.252  Volume: 357.75
  Hydrophobic surface: 449.42  Hydrophilic surface: 235.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.