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ENAMINE-ZINC03238776

 MMsINC code: MMs01323478
Type: Neutral
Formula: C26H26N4OS2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(=O)N\N=C\c1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C26H26N4OS2/c1-3-30(4-2)22-15-11-19(12-16-22)17-27-29-25(31)21-13-9-20(10-14-21)18-32-26-28-23-7-5-6-8-24(23)33-26/h5-17H,3-4,18H2,1-2H3,(H,29,31)/b27-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.653 g/mol  logS: -8.19613  SlogP: 6.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152929  Sterimol/B1: 2.47162  Sterimol/B2: 3.11812  Sterimol/B3: 4.63806
  Sterimol/B4: 6.26784  Sterimol/L: 27.1984 
 
 Surface and Volume Properties
  Accessible surface: 820.415  Positive charged surface: 466.944  Negative charged surface: 353.471  Volume: 460.375
  Hydrophobic surface: 614.168  Hydrophilic surface: 206.247
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.