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NCID-ZINC05811040

 MMsINC code: MMs02500541
Type: Neutral
Formula: C18H24N2O4S2
SMILES:   s1cc(nc1CCCCCCc1scc(n1)C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C18H24N2O4S2/c1-3-23-17(21)13-11-25-15(19-13)9-7-5-6-8-10-16-20-14(12-26-16)18(22)24-4-2/h11-12H,3-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.6225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.532 g/mol  logS: -3.80988  SlogP: 4.29854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225666  Sterimol/B1: 2.2547  Sterimol/B2: 3.23635  Sterimol/B3: 3.54894
  Sterimol/B4: 9.21936  Sterimol/L: 20.2255 
 
 Surface and Volume Properties
  Accessible surface: 742.37  Positive charged surface: 478.042  Negative charged surface: 264.328  Volume: 370.625
  Hydrophobic surface: 591.593  Hydrophilic surface: 150.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.