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ASINEX-ZINC04957097

 MMsINC code: MMs00413071
Type: Neutral
Formula: C20H19NO5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C20H19NO5S/c1-12-10-21(11-13(2)26-12)27(24,25)14-7-8-17-18(9-14)20(23)16-6-4-3-5-15(16)19(17)22/h3-9,12-13H,10-11H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.44 g/mol  logS: -4.74446  SlogP: 2.2599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122985  Sterimol/B1: 2.51031  Sterimol/B2: 3.8849  Sterimol/B3: 6.07162
  Sterimol/B4: 6.70683  Sterimol/L: 15.37 
 
 Surface and Volume Properties
  Accessible surface: 576.108  Positive charged surface: 328.066  Negative charged surface: 248.042  Volume: 341.25
  Hydrophobic surface: 399.495  Hydrophilic surface: 176.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.