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ASINEX-ZINC00924818

 MMsINC code: MMs00223000
Type: Neutral
Formula: C24H25N3O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ncc(n1CC1OCCC1)-c1ccccc1
InChI:   InChI=1/C24H25N3O3S/c1-17(28)18-9-11-20(12-10-18)26-23(29)16-31-24-25-14-22(19-6-3-2-4-7-19)27(24)15-21-8-5-13-30-21/h2-4,6-7,9-12,14,21H,5,8,13,15-16H2,1H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -6.90515  SlogP: 4.9289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250949  Sterimol/B1: 3.5041  Sterimol/B2: 3.85693  Sterimol/B3: 5.35175
  Sterimol/B4: 6.36381  Sterimol/L: 22.8078 
 
 Surface and Volume Properties
  Accessible surface: 737.305  Positive charged surface: 480.29  Negative charged surface: 257.015  Volume: 416.125
  Hydrophobic surface: 609.832  Hydrophilic surface: 127.473
 
 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: 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.