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ENAMINE-ZINC03281102

MMsINC code: MMs01347949

Type: Neutral
Formula: C27H28N4O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)N\N=C/1\c2c(N(CCCC)C\1=O)cccc2)c1ccc
(OCC)cc1
InChI:   InChI=1/C27H28N4O5S/c1-3-5-18-31-24-13-9-7-11-22(24)25(27(31)33)28-29-26(32)21-10-6-8-12-23(21)30-37(34,35)20-16-14-19(15-17-20)36-4-2/h6-17,30H,3-5,18H2,1-2H3,(H,29,32)/b28-25+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.61 g/mol  logS: -7.16552  SlogP: 4.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112511  Sterimol/B1: 3.71371  Sterimol/B2: 5.1003  Sterimol/B3: 6.83085
  Sterimol/B4: 6.94693  Sterimol/L: 21.6518 
 
 Surface and Volume Properties
  Accessible surface: 827.896  Positive charged surface: 479.093  Negative charged surface: 348.803  Volume: 477.375
  Hydrophobic surface: 605.18  Hydrophilic surface: 222.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.