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ASINEX-ZINC00922495

 MMsINC code: MMs00221882
Type: Neutral
Formula: C28H32N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C28H32N2O4S/c1-2-34-24-16-12-22(13-17-24)30(26(32)19-25-9-6-18-35-25)27(20-10-14-23(31)15-11-20)28(33)29-21-7-4-3-5-8-21/h6,9-18,21,27,31H,2-5,7-8,19H2,1H3,(H,29,33)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.64 g/mol  logS: -6.54427  SlogP: 5.71377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105076  Sterimol/B1: 2.97596  Sterimol/B2: 5.65591  Sterimol/B3: 5.95671
  Sterimol/B4: 10.504  Sterimol/L: 18.9521 
 
 Surface and Volume Properties
  Accessible surface: 792.57  Positive charged surface: 522.146  Negative charged surface: 270.424  Volume: 477
  Hydrophobic surface: 680.525  Hydrophilic surface: 112.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.