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PUBCHEM-ZINC05338580

MMsINC code: MMs03244579

Type: Neutral
Formula: C25H16N2S
SMILES:   S1c2c(N(c3c1cccc3)c1c3c(nc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C25H16N2S/c1-3-11-19-17(9-1)25(18-10-2-4-12-20(18)26-19)27-21-13-5-7-15-23(21)28-24-16-8-6-14-22(24)27/h1-16H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.483 g/mol  logS: -7.99928  SlogP: 7.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.695736  Sterimol/B1: 2.66617  Sterimol/B2: 5.41681  Sterimol/B3: 6.82662
  Sterimol/B4: 9.50009  Sterimol/L: 12.2814 
 
 Surface and Volume Properties
  Accessible surface: 584.469  Positive charged surface: 295.819  Negative charged surface: 287.022  Volume: 359.625
  Hydrophobic surface: 528.732  Hydrophilic surface: 55.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0

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Ions/Tautomers related molecules: no related molecules available.