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NCID-ZINC01646883

 MMsINC code: MMs02287529
Type: Neutral
Formula: C26H20N2O2S2
SMILES:   S(Sc1ccccc1\N=C\c1ccccc1O)c1ccccc1\N=C\c1ccccc1O
InChI:   InChI=1/C26H20N2O2S2/c29-23-13-5-1-9-19(23)17-27-21-11-3-7-15-25(21)31-32-26-16-8-4-12-22(26)28-18-20-10-2-6-14-24(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)=138.785 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: 0.116432  Sterimol/B1: 2.49831  Sterimol/B2: 4.61432  Sterimol/B3: 6.04545
  Sterimol/B4: 7.73841  Sterimol/L: 20.6282 
 
 Surface and Volume Properties
  Accessible surface: 742.597  Positive charged surface: 417.492  Negative charged surface: 325.104  Volume: 429.625
  Hydrophobic surface: 657.145  Hydrophilic surface: 85.452
 
 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.