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IFLAB-ZINC01778543

 MMsINC code: MMs01985764
Type: Neutral
Formula: C18H24N2O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2SCC(OCCCCC)=O)C
InChI:   InChI=1/C18H24N2O2S2/c1-3-4-5-8-22-15(21)10-23-17-16-13-7-6-12(2)9-14(13)24-18(16)20-11-19-17/h11-12H,3-10H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=51.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.534 g/mol  logS: -7.45695  SlogP: 4.64154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0129935  Sterimol/B1: 2.91423  Sterimol/B2: 3.00558  Sterimol/B3: 3.93365
  Sterimol/B4: 7.99203  Sterimol/L: 20.702 
 
 Surface and Volume Properties
  Accessible surface: 658.978  Positive charged surface: 468.483  Negative charged surface: 184.539  Volume: 346.75
  Hydrophobic surface: 485.221  Hydrophilic surface: 173.757
 
 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.