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IFLAB-ZINC05145806

 MMsINC code: MMs02071892
Type: Neutral
Formula: C17H18N2O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)NC(OCC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H18N2O4S2/c1-2-23-17(22)19-15(21)13-10-6-3-4-7-11(10)25-16(13)18-14(20)12-8-5-9-24-12/h5,8-9H,2-4,6-7H2,1H3,(H,18,20)(H,19,21,22)

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Potential Energy
Epot(MMFF94)=43.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -5.15283  SlogP: 3.82694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560731  Sterimol/B1: 2.17596  Sterimol/B2: 2.42575  Sterimol/B3: 4.79792
  Sterimol/B4: 12.2208  Sterimol/L: 15.7748 
 
 Surface and Volume Properties
  Accessible surface: 630.854  Positive charged surface: 371.321  Negative charged surface: 259.533  Volume: 329
  Hydrophobic surface: 492.684  Hydrophilic surface: 138.17
 
 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.