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COMGENEX-ZINC04752109

 MMsINC code: MMs01156955
Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CCOC)C
InChI:   InChI=1/C18H23N3O3S/c1-4-14-5-7-15(8-6-14)17(23)21(9-10-24-3)12-16(22)20-18-19-11-13(2)25-18/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=92.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.33799  SlogP: 2.74119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123155  Sterimol/B1: 2.53646  Sterimol/B2: 2.93918  Sterimol/B3: 5.58112
  Sterimol/B4: 11.3691  Sterimol/L: 15.4333 
 
 Surface and Volume Properties
  Accessible surface: 650.337  Positive charged surface: 449.931  Negative charged surface: 200.406  Volume: 345.5
  Hydrophobic surface: 548.101  Hydrophilic surface: 102.236
 
 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.