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ASINEX-ZINC00798723

 MMsINC code: MMs00169115
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C20H24N2O4S/c1-16(17-7-3-2-4-8-17)21-20(23)15-26-18-9-11-19(12-10-18)27(24,25)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.16888  SlogP: 2.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545553  Sterimol/B1: 1.969  Sterimol/B2: 3.67389  Sterimol/B3: 5.76689
  Sterimol/B4: 6.54326  Sterimol/L: 20.0562 
 
 Surface and Volume Properties
  Accessible surface: 678.975  Positive charged surface: 414.937  Negative charged surface: 264.038  Volume: 364
  Hydrophobic surface: 553.557  Hydrophilic surface: 125.418
 
 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.