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CHEMBRIDGE-ZINC01778515

 MMsINC code: MMs00697024
Type: Neutral
Formula: C17H22N2O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(CC)C(OCCC)=O
InChI:   InChI=1/C17H22N2O2S2/c1-3-9-21-17(20)12(4-2)22-15-14-11-7-5-6-8-13(11)23-16(14)19-10-18-15/h10,12H,3-9H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -6.44027  SlogP: 4.39394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733906  Sterimol/B1: 2.81067  Sterimol/B2: 3.64907  Sterimol/B3: 4.71938
  Sterimol/B4: 8.02376  Sterimol/L: 17.1358 
 
 Surface and Volume Properties
  Accessible surface: 606.378  Positive charged surface: 419.633  Negative charged surface: 181.457  Volume: 331.125
  Hydrophobic surface: 466.33  Hydrophilic surface: 140.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.