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CHEMDIV-ZINC02258209

MMsINC code: MMs00872556

Type: Tautomer
Formula: C25H19N3S
SMILES:   s1cccc1C1n2c(nc3c2cccc3)-c2c(N1Cc1ccccc1)cccc2
InChI:   InChI=1/C25H19N3S/c1-2-9-18(10-3-1)17-27-21-13-6-4-11-19(21)24-26-20-12-5-7-14-22(20)28(24)25(27)23-15-8-16-29-23/h1-16,25H,17H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=142.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.514 g/mol  logS: -7.6837  SlogP: 6.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310686  Sterimol/B1: 2.86902  Sterimol/B2: 4.33151  Sterimol/B3: 6.90022
  Sterimol/B4: 7.25755  Sterimol/L: 15.6102 
 
 Surface and Volume Properties
  Accessible surface: 618.427  Positive charged surface: 335.573  Negative charged surface: 282.855  Volume: 377.375
  Hydrophobic surface: 591.152  Hydrophilic surface: 27.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00872555
CHEMDIV-ZINC02258209