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COMGENEX-ZINC04710889

 MMsINC code: MMs01154089
Type: Neutral
Formula: C19H21N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H21N3O2S2/c1-12-7-8-16-14(9-12)22-19(24-16)26-11-17-21-15(10-25-17)18(23)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=38.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -6.35149  SlogP: 5.21392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381482  Sterimol/B1: 2.7606  Sterimol/B2: 3.15432  Sterimol/B3: 4.52895
  Sterimol/B4: 7.98614  Sterimol/L: 20.5894 
 
 Surface and Volume Properties
  Accessible surface: 679.451  Positive charged surface: 409.872  Negative charged surface: 269.579  Volume: 354.875
  Hydrophobic surface: 544.27  Hydrophilic surface: 135.181
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.