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COMGENEX-ZINC00963550

 MMsINC code: MMs01128481
Type: Neutral
Formula: C18H22ClN3O3S
SMILES:   Clc1cc(NC(=O)N(Cc2scc(n2)C(OCC)=O)CCC)ccc1C
InChI:   InChI=1/C18H22ClN3O3S/c1-4-8-22(10-16-21-15(11-26-16)17(23)25-5-2)18(24)20-13-7-6-12(3)14(19)9-13/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=55.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.911 g/mol  logS: -4.07715  SlogP: 4.99212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533538  Sterimol/B1: 2.32017  Sterimol/B2: 2.82838  Sterimol/B3: 3.93784
  Sterimol/B4: 11.7105  Sterimol/L: 15.7956 
 
 Surface and Volume Properties
  Accessible surface: 677.375  Positive charged surface: 391.745  Negative charged surface: 285.63  Volume: 361.625
  Hydrophobic surface: 553.539  Hydrophilic surface: 123.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.