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ASINEX-ZINC00922497

 MMsINC code: MMs00221883
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.829 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: 0.134605  Sterimol/B1: 3.12238  Sterimol/B2: 4.56029  Sterimol/B3: 6.29472
  Sterimol/B4: 12.0164  Sterimol/L: 18.3065 
 
 Surface and Volume Properties
  Accessible surface: 794.013  Positive charged surface: 519.631  Negative charged surface: 274.382  Volume: 476.375
  Hydrophobic surface: 674.614  Hydrophilic surface: 119.399
 
 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.