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IBS-ZINC01308682

 MMsINC code: MMs01767002
Type: Neutral
Formula: C19H20N2OS2
SMILES:   s1c2CCCCc2c2c1nc(nc2SCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H20N2OS2/c1-12-20-18(23-11-13-7-9-14(22-2)10-8-13)17-15-5-3-4-6-16(15)24-19(17)21-12/h7-10H,3-6,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=69.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -6.78471  SlogP: 5.44576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572904  Sterimol/B1: 2.00491  Sterimol/B2: 3.11762  Sterimol/B3: 4.29905
  Sterimol/B4: 10.5589  Sterimol/L: 16.9278 
 
 Surface and Volume Properties
  Accessible surface: 612.72  Positive charged surface: 412.92  Negative charged surface: 194.483  Volume: 335.25
  Hydrophobic surface: 542.579  Hydrophilic surface: 70.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.