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PUBCHEM-ZINC05669432

 MMsINC code: MMs03341221
Type: Neutral
Formula: C25H24N4S
SMILES:   S=C1NN=C(N1\N=C\c1ccc(cc1)-c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H24N4S/c1-25(2,3)22-15-13-21(14-16-22)23-27-28-24(30)29(23)26-17-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-17H,1-3H3,(H,28,30)/b26-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.561 g/mol  logS: -9.51557  SlogP: 5.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01842  Sterimol/B1: 2.36655  Sterimol/B2: 3.29038  Sterimol/B3: 4.87805
  Sterimol/B4: 10.3511  Sterimol/L: 18.2377 
 
 Surface and Volume Properties
  Accessible surface: 701.647  Positive charged surface: 358.234  Negative charged surface: 334.291  Volume: 410.625
  Hydrophobic surface: 496.077  Hydrophilic surface: 205.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.