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CHEMDIV-ZINC06743597

MMsINC code: MMs01008337

Type: Neutral
Formula: C24H20N4S
SMILES:   s1cccc1C1=NC(=Nc2c(N1)c1c(cc2)cccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H20N4S/c1-28(2)18-12-9-17(10-13-18)23-25-20-14-11-16-6-3-4-7-19(16)22(20)26-24(27-23)21-8-5-15-29-21/h3-15H,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.518 g/mol  logS: -7.48994  SlogP: 5.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00331905  Sterimol/B1: 2.37482  Sterimol/B2: 2.51273  Sterimol/B3: 6.32252
  Sterimol/B4: 7.34946  Sterimol/L: 18.5312 
 
 Surface and Volume Properties
  Accessible surface: 657.061  Positive charged surface: 370.276  Negative charged surface: 276.676  Volume: 382.875
  Hydrophobic surface: 630.35  Hydrophilic surface: 26.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.