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IFLAB-ZINC04279425

 MMsINC code: MMs02035502
Type: Neutral
Formula: C23H18N2O2S
SMILES:   s1cccc1-c1nn(cc1\C=C/C(=O)c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C23H18N2O2S/c1-27-20-12-9-17(10-13-20)21(26)14-11-18-16-25(19-6-3-2-4-7-19)24-23(18)22-8-5-15-28-22/h2-16H,1H3/b14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -6.18553  SlogP: 5.5055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038172  Sterimol/B1: 3.26622  Sterimol/B2: 3.37606  Sterimol/B3: 7.4856
  Sterimol/B4: 7.55814  Sterimol/L: 17.3517 
 
 Surface and Volume Properties
  Accessible surface: 663.94  Positive charged surface: 353.924  Negative charged surface: 310.016  Volume: 369.375
  Hydrophobic surface: 616.607  Hydrophilic surface: 47.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.