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NCID-ZINC01571153

 MMsINC code: MMs02231345
Type: Neutral
Formula: C26H20N2O2S2
SMILES:   S(Sc1ccc(\N=C\c2ccccc2O)cc1)c1ccc(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C26H20N2O2S2/c29-25-7-3-1-5-19(25)17-27-21-9-13-23(14-10-21)31-32-24-15-11-22(12-16-24)28-18-20-6-2-4-8-26(20)30/h1-18,29-30H/b27-17+,28-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.59 g/mol  logS: -8.45952  SlogP: 7.3984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055308  Sterimol/B1: 2.42807  Sterimol/B2: 3.18415  Sterimol/B3: 5.26843
  Sterimol/B4: 10.8669  Sterimol/L: 19.945 
 
 Surface and Volume Properties
  Accessible surface: 766.117  Positive charged surface: 412.955  Negative charged surface: 353.162  Volume: 430.125
  Hydrophobic surface: 663.957  Hydrophilic surface: 102.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.