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ASINEX-ZINC00924834

 MMsINC code: MMs00223014
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1ncc(n1CC1OCCC1)-c1ccccc1
InChI:   InChI=1/C24H27N3O2S/c1-17-8-6-9-18(2)23(17)26-22(28)16-30-24-25-14-21(19-10-4-3-5-11-19)27(24)15-20-12-7-13-29-20/h3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.91382  SlogP: 5.34314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067388  Sterimol/B1: 2.3984  Sterimol/B2: 5.30191  Sterimol/B3: 6.48932
  Sterimol/B4: 7.06339  Sterimol/L: 20.304 
 
 Surface and Volume Properties
  Accessible surface: 709.032  Positive charged surface: 478.7  Negative charged surface: 230.333  Volume: 414.375
  Hydrophobic surface: 641.271  Hydrophilic surface: 67.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.