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ENAMINE-ZINC03552741

 MMsINC code: MMs01504504
Type: Neutral
Formula: C20H20N2O4S2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(OCC(=O)NCCOC)=O)cccc2
InChI:   InChI=1/C20H20N2O4S2/c1-25-11-10-21-18(23)12-26-19(24)15-8-6-14(7-9-15)13-27-20-22-16-4-2-3-5-17(16)28-20/h2-9H,10-13H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=78.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -6.15797  SlogP: 3.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160876  Sterimol/B1: 3.29675  Sterimol/B2: 3.90174  Sterimol/B3: 4.46837
  Sterimol/B4: 4.74269  Sterimol/L: 25.6796 
 
 Surface and Volume Properties
  Accessible surface: 729.091  Positive charged surface: 455.147  Negative charged surface: 273.944  Volume: 377.75
  Hydrophobic surface: 558.937  Hydrophilic surface: 170.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.