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IBS-ZINC01804120

 MMsINC code: MMs01775794
Type: Neutral
Formula: C22H18N2O4S
SMILES:   S\1C=2N(C(C(C(OCC=C)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C22H18N2O4S/c1-3-11-28-21(26)18-14(2)23-22-24(19(18)15-8-5-4-6-9-15)20(25)17(29-22)13-16-10-7-12-27-16/h3-10,12-13,19H,1,11H2,2H3/b17-13-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.24047  SlogP: 4.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800777  Sterimol/B1: 2.08818  Sterimol/B2: 4.14469  Sterimol/B3: 4.57772
  Sterimol/B4: 9.1467  Sterimol/L: 18.8356 
 
 Surface and Volume Properties
  Accessible surface: 647.331  Positive charged surface: 345.118  Negative charged surface: 302.213  Volume: 371.875
  Hydrophobic surface: 489.132  Hydrophilic surface: 158.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.