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CHEMDIV-ZINC07005358

 MMsINC code: MMs01070769
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1OCC)c1cc(ccc1C)-c1onc(c1)C
InChI:   InChI=1/C20H22N2O4S/c1-4-25-18-8-6-5-7-17(18)13-21-27(23,24)20-12-16(10-9-14(20)2)19-11-15(3)22-26-19/h5-12,21H,4,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=60.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.88374  SlogP: 4.10204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129869  Sterimol/B1: 2.30177  Sterimol/B2: 2.51801  Sterimol/B3: 6.91712
  Sterimol/B4: 8.46857  Sterimol/L: 17.9918 
 
 Surface and Volume Properties
  Accessible surface: 636.616  Positive charged surface: 357.871  Negative charged surface: 278.745  Volume: 359.125
  Hydrophobic surface: 513.744  Hydrophilic surface: 122.872
 
 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.