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ENAMINE-ZINC02646900

 MMsINC code: MMs01272776
Type: Neutral
Formula: C26H32N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCCc2c3c([nH]c2)cccc3)c(N2CCOCC
2)cc1
InChI:   InChI=1/C26H32N4O4S/c31-26(27-11-10-20-19-28-24-7-3-2-6-22(20)24)23-18-21(35(32,33)30-12-4-1-5-13-30)8-9-25(23)29-14-16-34-17-15-29/h2-3,6-9,18-19,28H,1,4-5,10-17H2,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.632 g/mol  logS: -4.53688  SlogP: 3.15157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107851  Sterimol/B1: 2.50465  Sterimol/B2: 4.31404  Sterimol/B3: 6.90983
  Sterimol/B4: 10.5741  Sterimol/L: 18.9696 
 
 Surface and Volume Properties
  Accessible surface: 797.534  Positive charged surface: 556.509  Negative charged surface: 236.305  Volume: 466.375
  Hydrophobic surface: 648.515  Hydrophilic surface: 149.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.