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PUBCHEM-ZINC06135811

 MMsINC code: MMs03556151
Type: Neutral
Formula: C24H20N4S
SMILES:   s1cccc1C=1N=C2C(C=Cc3c2cccc3)=C(NN=1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H20N4S/c1-28(2)18-12-9-17(10-13-18)22-20-14-11-16-6-3-4-7-19(16)23(20)25-24(27-26-22)21-8-5-15-29-21/h3-15,26H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.518 g/mol  logS: -6.59183  SlogP: 5.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038656  Sterimol/B1: 2.4283  Sterimol/B2: 4.46426  Sterimol/B3: 5.59608
  Sterimol/B4: 8.2525  Sterimol/L: 18.0893 
 
 Surface and Volume Properties
  Accessible surface: 661.951  Positive charged surface: 401.699  Negative charged surface: 260.252  Volume: 383
  Hydrophobic surface: 609.982  Hydrophilic surface: 51.969
 
 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.