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CHEMDIV-ZINC04660613

 MMsINC code: MMs00940198
Type: Neutral
Formula: C22H20N2O2S
SMILES:   S1C=C(N2C1=NC(C)=C(C(OCC)=O)C2c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O2S/c1-3-26-21(25)19-15(2)23-22-24(20(19)17-12-8-5-9-13-17)18(14-27-22)16-10-6-4-7-11-16/h4-14,20H,3H2,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=93.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -5.69932  SlogP: 5.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247857  Sterimol/B1: 2.23183  Sterimol/B2: 3.54917  Sterimol/B3: 6.0152
  Sterimol/B4: 10.0546  Sterimol/L: 12.4996 
 
 Surface and Volume Properties
  Accessible surface: 571.736  Positive charged surface: 346.949  Negative charged surface: 224.787  Volume: 360
  Hydrophobic surface: 460.622  Hydrophilic surface: 111.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.