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ENAMINE-ZINC03451363

 MMsINC code: MMs01450836
Type: Neutral
Formula: C26H25N3O3S2
SMILES:   s1c2c(nc1N(C(=O)c1cc(S(=O)(=O)N3CCCC3)ccc1)CCc1ccccc1)cccc2
InChI:   InChI=1/C26H25N3O3S2/c30-25(21-11-8-12-22(19-21)34(31,32)28-16-6-7-17-28)29(18-15-20-9-2-1-3-10-20)26-27-23-13-4-5-14-24(23)33-26/h1-5,8-14,19H,6-7,15-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.636 g/mol  logS: -6.83104  SlogP: 4.97027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464531  Sterimol/B1: 2.5416  Sterimol/B2: 3.51968  Sterimol/B3: 4.68693
  Sterimol/B4: 13.5396  Sterimol/L: 17.6953 
 
 Surface and Volume Properties
  Accessible surface: 741.839  Positive charged surface: 417.563  Negative charged surface: 324.275  Volume: 448
  Hydrophobic surface: 632.818  Hydrophilic surface: 109.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.