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ASINEX-ZINC04875810

 MMsINC code: MMs00392367
Type: Neutral
Formula: C23H29N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C23H29N3O3S/c1-16-10-11-17(2)19(13-16)26(15-21(27)25-18-7-4-3-5-8-18)22(28)14-24-23(29)20-9-6-12-30-20/h6,9-13,18H,3-5,7-8,14-15H2,1-2H3,(H,24,29)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -5.50622  SlogP: 3.57684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127781  Sterimol/B1: 2.06128  Sterimol/B2: 3.1776  Sterimol/B3: 7.66556
  Sterimol/B4: 11.1327  Sterimol/L: 18.5963 
 
 Surface and Volume Properties
  Accessible surface: 746.755  Positive charged surface: 462.191  Negative charged surface: 284.564  Volume: 418.375
  Hydrophobic surface: 644.272  Hydrophilic surface: 102.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.