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ASINEX-ZINC00831315

 MMsINC code: MMs00185424
Type: Neutral
Formula: C23H20N2O3S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccc(cc1)
C
InChI:   InChI=1/C23H20N2O3S/c1-14-9-11-16(12-10-14)13-18-21(26)25-20(17-7-5-4-6-8-17)19(22(27)28-3)15(2)24-23(25)29-18/h4-13,20H,1-3H3/b18-13-/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=102.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -6.46659  SlogP: 4.56472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471959  Sterimol/B1: 3.43938  Sterimol/B2: 4.08423  Sterimol/B3: 5.01874
  Sterimol/B4: 6.44761  Sterimol/L: 18.3967 
 
 Surface and Volume Properties
  Accessible surface: 654.828  Positive charged surface: 395.705  Negative charged surface: 259.123  Volume: 373.75
  Hydrophobic surface: 558.446  Hydrophilic surface: 96.382
 
 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.