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COMGENEX-ZINC04874455

 MMsINC code: MMs01164739
Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCCCOC
InChI:   InChI=1/C17H19N3O3S2/c1-11-4-5-14-12(8-11)20-17(23-14)25-10-15-19-13(9-24-15)16(21)18-6-3-7-22-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=40.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -5.22476  SlogP: 3.91772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255443  Sterimol/B1: 3.18275  Sterimol/B2: 4.00993  Sterimol/B3: 4.51826
  Sterimol/B4: 8.60336  Sterimol/L: 21.0077 
 
 Surface and Volume Properties
  Accessible surface: 685.191  Positive charged surface: 432.872  Negative charged surface: 252.319  Volume: 339.375
  Hydrophobic surface: 531.678  Hydrophilic surface: 153.513
 
 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.