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PUBCHEM-ZINC03351363

 MMsINC code: MMs03012208
Type: Neutral
Formula: C24H20N4S
SMILES:   S\1c2c(N(C)/C/1=N\N=C\c1c3c(n(C)c1-c1ccccc1)cccc3)cccc2
InChI:   InChI=1/C24H20N4S/c1-27-20-13-7-6-12-18(20)19(23(27)17-10-4-3-5-11-17)16-25-26-24-28(2)21-14-8-9-15-22(21)29-24/h3-16H,1-2H3/b25-16+,26-24+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.518 g/mol  logS: -6.79247  SlogP: 6.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156863  Sterimol/B1: 2.77177  Sterimol/B2: 3.11201  Sterimol/B3: 5.10093
  Sterimol/B4: 7.53415  Sterimol/L: 18.1506 
 
 Surface and Volume Properties
  Accessible surface: 647.397  Positive charged surface: 358.873  Negative charged surface: 282.684  Volume: 386
  Hydrophobic surface: 556.019  Hydrophilic surface: 91.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.