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IFLAB-ZINC05241212

 MMsINC code: MMs02081099
Type: Neutral
Formula: C16H17NO3S2
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C16H17NO3S2/c1-3-20-16(19)13-8-9-22-15(13)17-14(18)11-6-5-7-12(10-11)21-4-2/h5-10H,3-4H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=60.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -5.37743  SlogP: 4.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00675459  Sterimol/B1: 2.37734  Sterimol/B2: 2.3828  Sterimol/B3: 2.54973
  Sterimol/B4: 8.071  Sterimol/L: 18.9778 
 
 Surface and Volume Properties
  Accessible surface: 598.436  Positive charged surface: 338.839  Negative charged surface: 259.598  Volume: 306.375
  Hydrophobic surface: 457.761  Hydrophilic surface: 140.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.