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PUBCHEM-ZINC06227355

 MMsINC code: MMs03622414
Type: Neutral
Formula: C22H19N3O3S
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)Cc2c3c([nH]c2)cccc3)C1=O
InChI:   InChI=1/C22H19N3O3S/c26-20(13-16-14-24-18-9-5-4-8-17(16)18)23-10-11-25-21(27)19(29-22(25)28)12-15-6-2-1-3-7-15/h1-9,12,14,24H,10-11,13H2,(H,23,26)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -5.27651  SlogP: 3.56307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615836  Sterimol/B1: 2.45156  Sterimol/B2: 3.56571  Sterimol/B3: 4.40174
  Sterimol/B4: 8.50563  Sterimol/L: 18.7609 
 
 Surface and Volume Properties
  Accessible surface: 682.46  Positive charged surface: 380.071  Negative charged surface: 298.784  Volume: 374.75
  Hydrophobic surface: 493.283  Hydrophilic surface: 189.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.