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PUBCHEM-ZINC06520206

 MMsINC code: MMs03778714
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   S(C=1N(COCCSc2ccccc2)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C20H20N2O3S2/c1-15-18(23)21-20(24)22(19(15)27-17-10-6-3-7-11-17)14-25-12-13-26-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=48.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -6.15839  SlogP: 4.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111751  Sterimol/B1: 2.15605  Sterimol/B2: 3.89578  Sterimol/B3: 6.90477
  Sterimol/B4: 8.14701  Sterimol/L: 17.8833 
 
 Surface and Volume Properties
  Accessible surface: 651.31  Positive charged surface: 349.281  Negative charged surface: 302.03  Volume: 365.875
  Hydrophobic surface: 479.16  Hydrophilic surface: 172.15
 
 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.