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ASINEX-ZINC04161922

 MMsINC code: MMs00312988
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O5S/c1-15-4-7-19(8-5-15)29(26,27)23(10-3-11-24)14-17-12-16-13-18(28-2)6-9-20(16)22-21(17)25/h4-9,12-13,24H,3,10-11,14H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.45621  SlogP: 2.41242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594689  Sterimol/B1: 2.84819  Sterimol/B2: 3.60723  Sterimol/B3: 4.34842
  Sterimol/B4: 9.0765  Sterimol/L: 18.7856 
 
 Surface and Volume Properties
  Accessible surface: 668.945  Positive charged surface: 436.906  Negative charged surface: 232.04  Volume: 379.875
  Hydrophobic surface: 511.136  Hydrophilic surface: 157.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.