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CHEMDIV-ZINC06798756

MMsINC code: MMs01027115

Type: Neutral
Formula: C24H22N2OS
SMILES:   S(c1c2c([nH]c1C(=O)NCCc1ccccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H22N2OS/c1-17-11-13-19(14-12-17)28-23-20-9-5-6-10-21(20)26-22(23)24(27)25-16-15-18-7-3-2-4-8-18/h2-14,26H,15-16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -7.12238  SlogP: 5.59999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771363  Sterimol/B1: 2.42557  Sterimol/B2: 2.44183  Sterimol/B3: 5.77007
  Sterimol/B4: 11.057  Sterimol/L: 17.5104 
 
 Surface and Volume Properties
  Accessible surface: 688.518  Positive charged surface: 385.397  Negative charged surface: 300.262  Volume: 382.875
  Hydrophobic surface: 636.572  Hydrophilic surface: 51.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.