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ASINEX-ZINC00922039

 MMsINC code: MMs00221676
Type: Neutral
Formula: C29H34N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)Cc1cc(OC)ccc1
InChI:   InChI=1/C29H34N2O4S/c1-34-24-15-13-22(14-16-24)28(29(33)30-23-9-4-3-5-10-23)31(27(32)19-26-12-7-17-36-26)20-21-8-6-11-25(18-21)35-2/h6-8,11-18,23,28H,3-5,9-10,19-20H2,1-2H3,(H,30,33)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.667 g/mol  logS: -6.57343  SlogP: 5.88867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22572  Sterimol/B1: 2.29448  Sterimol/B2: 3.06054  Sterimol/B3: 7.47771
  Sterimol/B4: 9.94195  Sterimol/L: 18.3648 
 
 Surface and Volume Properties
  Accessible surface: 751.196  Positive charged surface: 511.206  Negative charged surface: 239.99  Volume: 488.25
  Hydrophobic surface: 694.984  Hydrophilic surface: 56.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.