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ASINEX-ZINC00831316

 MMsINC code: MMs00185425
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6338 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: 0.126124  Sterimol/B1: 2.79965  Sterimol/B2: 3.81293  Sterimol/B3: 6.36625
  Sterimol/B4: 7.70578  Sterimol/L: 15.5272 
 
 Surface and Volume Properties
  Accessible surface: 648.982  Positive charged surface: 392.086  Negative charged surface: 256.895  Volume: 376.375
  Hydrophobic surface: 556.884  Hydrophilic surface: 92.098
 
 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.