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COMGENEX-ZINC00963582

 MMsINC code: MMs01128498
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccc(SC)cc1)C(OCC)=O
InChI:   InChI=1/C18H23N3O3S2/c1-5-24-17(22)15-11-26-16(20-15)10-21(12(2)3)18(23)19-13-6-8-14(25-4)9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=73.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -4.32923  SlogP: 4.7506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745221  Sterimol/B1: 2.99972  Sterimol/B2: 3.07795  Sterimol/B3: 4.09062
  Sterimol/B4: 10.7452  Sterimol/L: 15.1275 
 
 Surface and Volume Properties
  Accessible surface: 650.625  Positive charged surface: 375.965  Negative charged surface: 274.66  Volume: 366.75
  Hydrophobic surface: 470.707  Hydrophilic surface: 179.918
 
 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.