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IFLAB-ZINC04315636

 MMsINC code: MMs02039695
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(CCNC(=O)\C=C\c1cc(OC)c(OC)cc1)c1[nH]c(cn1)-c1ccccc1
InChI:   InChI=1/C22H23N3O3S/c1-27-19-10-8-16(14-20(19)28-2)9-11-21(26)23-12-13-29-22-24-15-18(25-22)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)(H,24,25)/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.55447  SlogP: 4.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00254262  Sterimol/B1: 2.00617  Sterimol/B2: 2.37847  Sterimol/B3: 2.38636
  Sterimol/B4: 7.97281  Sterimol/L: 24.9741 
 
 Surface and Volume Properties
  Accessible surface: 743.801  Positive charged surface: 492.38  Negative charged surface: 251.421  Volume: 396.5
  Hydrophobic surface: 593.38  Hydrophilic surface: 150.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.