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CHEMBRIDGE-ZINC01805468

 MMsINC code: MMs00698373
Type: Neutral
Formula: C24H22N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCc1c3c(ccc1)cccc3)N(CC=C)C2=O
InChI:   InChI=1/C24H22N2OS2/c1-2-14-26-23(27)21-19-12-5-6-13-20(19)29-22(21)25-24(26)28-15-17-10-7-9-16-8-3-4-11-18(16)17/h2-4,7-11H,1,5-6,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.585 g/mol  logS: -8.32913  SlogP: 6.60914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838495  Sterimol/B1: 2.28604  Sterimol/B2: 4.37621  Sterimol/B3: 4.59229
  Sterimol/B4: 9.15314  Sterimol/L: 18.5034 
 
 Surface and Volume Properties
  Accessible surface: 680.807  Positive charged surface: 408.808  Negative charged surface: 262.438  Volume: 395
  Hydrophobic surface: 582.493  Hydrophilic surface: 98.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.