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PUBCHEM-ZINC06077955

 MMsINC code: MMs03530769
Type: Neutral
Formula: C24H22N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CCCC)/C/1=N\c1cc2c(nccc2)
cc1
InChI:   InChI=1/C24H22N4OS2/c1-3-4-14-28-22(29)21(23-27(2)19-9-5-6-10-20(19)30-23)31-24(28)26-17-11-12-18-16(15-17)8-7-13-25-18/h5-13,15H,3-4,14H2,1-2H3/b23-21-,26-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.599 g/mol  logS: -7.18593  SlogP: 6.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643178  Sterimol/B1: 2.10788  Sterimol/B2: 3.95988  Sterimol/B3: 4.43032
  Sterimol/B4: 9.0348  Sterimol/L: 19.7224 
 
 Surface and Volume Properties
  Accessible surface: 671.089  Positive charged surface: 396.596  Negative charged surface: 271.624  Volume: 413.25
  Hydrophobic surface: 515.197  Hydrophilic surface: 155.892
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.