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ASINEX-ZINC05018636

 MMsINC code: MMs00437376
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(COC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H26N2O4S/c1-15(14-26-2)21-20(23)17-9-11-22(12-10-17)27(24,25)19-8-7-16-5-3-4-6-18(16)13-19/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.1276  SlogP: 2.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055671  Sterimol/B1: 3.19648  Sterimol/B2: 3.7068  Sterimol/B3: 4.73218
  Sterimol/B4: 5.93901  Sterimol/L: 19.8167 
 
 Surface and Volume Properties
  Accessible surface: 668.853  Positive charged surface: 443.618  Negative charged surface: 213.303  Volume: 367.625
  Hydrophobic surface: 561.453  Hydrophilic surface: 107.4
 
 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.