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TIMTEC-ZINC05224660

 MMsINC code: MMs03948048
Type: Neutral
Formula: C23H22N2O4S
SMILES:   S(=O)(=O)(\N=C(/NC(Cc1ccccc1)C(O)=O)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O4S/c1-17-12-14-20(15-13-17)30(28,29)25-22(19-10-6-3-7-11-19)24-21(23(26)27)16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,24,25)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -5.97186  SlogP: 3.41599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208525  Sterimol/B1: 4.92208  Sterimol/B2: 5.04518  Sterimol/B3: 5.42174
  Sterimol/B4: 6.2813  Sterimol/L: 15.9925 
 
 Surface and Volume Properties
  Accessible surface: 657.791  Positive charged surface: 347.995  Negative charged surface: 309.797  Volume: 391
  Hydrophobic surface: 539.498  Hydrophilic surface: 118.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03948049
TIMTEC-ZINC05224660