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ASINEX-ZINC00921971

 MMsINC code: MMs00221645
Type: Neutral
Formula: C30H34N2O5S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)cc1)c1cc(ccc1)C
(=O)C
InChI:   InChI=1/C30H34N2O5S/c1-20(33)21-9-7-12-24(17-21)32(28(34)19-25-13-8-16-38-25)29(30(35)31-23-10-5-4-6-11-23)22-14-15-26(36-2)27(18-22)37-3/h7-9,12-18,23,29H,4-6,10-11,19H2,1-3H3,(H,31,35)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.677 g/mol  logS: -6.94166  SlogP: 5.82927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337242  Sterimol/B1: 2.54632  Sterimol/B2: 6.41209  Sterimol/B3: 8.68598
  Sterimol/B4: 9.79565  Sterimol/L: 15.264 
 
 Surface and Volume Properties
  Accessible surface: 841.02  Positive charged surface: 567.107  Negative charged surface: 273.913  Volume: 514.75
  Hydrophobic surface: 747.665  Hydrophilic surface: 93.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.