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PUBCHEM-ZINC05670391

 MMsINC code: MMs03341759
Type: Neutral
Formula: C22H20N2O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)C1=N\C(=C/c2ccccc2)\C(=O)N1CC=C
InChI:   InChI=1/C22H20N2O3S/c1-3-13-24-21(26)19(14-16-7-5-4-6-8-16)23-22(24)28-15-20(25)17-9-11-18(27-2)12-10-17/h3-12,14H,1,13,15H2,2H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.32101  SlogP: 4.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271645  Sterimol/B1: 3.1286  Sterimol/B2: 3.3742  Sterimol/B3: 3.60807
  Sterimol/B4: 9.07436  Sterimol/L: 19.2739 
 
 Surface and Volume Properties
  Accessible surface: 692.843  Positive charged surface: 416.391  Negative charged surface: 276.452  Volume: 375.875
  Hydrophobic surface: 536.122  Hydrophilic surface: 156.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.