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ASINEX-ZINC00922509

 MMsINC code: MMs00221890
Type: Neutral
Formula: C29H32N2O5S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(cc1)C(OCC)
=O
InChI:   InChI=1/C29H32N2O5S/c1-2-36-29(35)21-10-14-23(15-11-21)31(26(33)19-25-9-6-18-37-25)27(20-12-16-24(32)17-13-20)28(34)30-22-7-4-3-5-8-22/h6,9-18,22,27,32H,2-5,7-8,19H2,1H3,(H,30,34)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.65 g/mol  logS: -6.87562  SlogP: 5.49177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167933  Sterimol/B1: 2.10651  Sterimol/B2: 6.12367  Sterimol/B3: 8.20752
  Sterimol/B4: 10.1388  Sterimol/L: 19.1019 
 
 Surface and Volume Properties
  Accessible surface: 834.073  Positive charged surface: 546.516  Negative charged surface: 287.557  Volume: 495.125
  Hydrophobic surface: 689.865  Hydrophilic surface: 144.208
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.