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PUBCHEM-ZINC05971847

 MMsINC code: MMs03468307
Type: Neutral
Formula: C20H18N2O3S2
SMILES:   s1cc(nc1SC(C(=O)NCc1cc2OCOc2cc1)C)-c1ccccc1
InChI:   InChI=1/C20H18N2O3S2/c1-13(27-20-22-16(11-26-20)15-5-3-2-4-6-15)19(23)21-10-14-7-8-17-18(9-14)25-12-24-17/h2-9,11,13H,10,12H2,1H3,(H,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=91.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -6.49561  SlogP: 4.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401331  Sterimol/B1: 2.06043  Sterimol/B2: 3.22525  Sterimol/B3: 5.22318
  Sterimol/B4: 5.75892  Sterimol/L: 22.0492 
 
 Surface and Volume Properties
  Accessible surface: 664.848  Positive charged surface: 367.512  Negative charged surface: 297.335  Volume: 359.5
  Hydrophobic surface: 496.712  Hydrophilic surface: 168.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.