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COMGENEX-ZINC04375652

 MMsINC code: MMs01133905
Type: Neutral
Formula: C16H17N3O3S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCCOC
InChI:   InChI=1/C16H17N3O3S2/c1-10-3-4-13-11(7-10)19-16(22-13)24-9-14-18-12(8-23-14)15(20)17-5-6-21-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=45.1616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -5.02299  SlogP: 3.52762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365357  Sterimol/B1: 3.08634  Sterimol/B2: 4.38036  Sterimol/B3: 4.62655
  Sterimol/B4: 7.46419  Sterimol/L: 18.602 
 
 Surface and Volume Properties
  Accessible surface: 652.96  Positive charged surface: 407.967  Negative charged surface: 244.993  Volume: 323.625
  Hydrophobic surface: 504.022  Hydrophilic surface: 148.938
 
 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.