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CHEMBRIDGE-ZINC00305916

 MMsINC code: MMs00605003
Type: Neutral
Formula: C14H20N2O2S
SMILES:   S=C(NC1CCCC1)Nc1cc(OC)cc(OC)c1
InChI:   InChI=1/C14H20N2O2S/c1-17-12-7-11(8-13(9-12)18-2)16-14(19)15-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H2,15,16,19)

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Potential Energy
Epot(MMFF94)=92.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -3.70151  SlogP: 2.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517708  Sterimol/B1: 2.39789  Sterimol/B2: 2.99505  Sterimol/B3: 3.89937
  Sterimol/B4: 7.0732  Sterimol/L: 15.9222 
 
 Surface and Volume Properties
  Accessible surface: 533.692  Positive charged surface: 402.819  Negative charged surface: 130.872  Volume: 272.75
  Hydrophobic surface: 432.389  Hydrophilic surface: 101.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.