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ENAMINE-ZINC03552744

 MMsINC code: MMs01504506
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(OCC(=O)NCCC)=O)cccc2
InChI:   InChI=1/C20H20N2O3S2/c1-2-11-21-18(23)12-25-19(24)15-9-7-14(8-10-15)13-26-20-22-16-5-3-4-6-17(16)27-20/h3-10H,2,11-13H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=65.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -6.54431  SlogP: 4.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164714  Sterimol/B1: 2.26057  Sterimol/B2: 3.72417  Sterimol/B3: 4.07557
  Sterimol/B4: 6.88829  Sterimol/L: 25.1889 
 
 Surface and Volume Properties
  Accessible surface: 711.381  Positive charged surface: 409.685  Negative charged surface: 301.697  Volume: 369.5
  Hydrophobic surface: 525.417  Hydrophilic surface: 185.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.