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ASINEX-ZINC04907180

 MMsINC code: MMs00402058
Type: Neutral
Formula: C20H22N2O3S
SMILES:   S(=O)(CC(=O)Nc1ccc(cc1)C)CC(=O)Nc1cc2CCCc2cc1
InChI:   InChI=1/C20H22N2O3S/c1-14-5-8-17(9-6-14)21-19(23)12-26(25)13-20(24)22-18-10-7-15-3-2-4-16(15)11-18/h5-11H,2-4,12-13H2,1H3,(H,21,23)(H,22,24)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -5.67899  SlogP: 2.80956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169644  Sterimol/B1: 2.5427  Sterimol/B2: 3.23025  Sterimol/B3: 3.40483
  Sterimol/B4: 5.21672  Sterimol/L: 22.7749 
 
 Surface and Volume Properties
  Accessible surface: 661.703  Positive charged surface: 437.324  Negative charged surface: 224.379  Volume: 349.5
  Hydrophobic surface: 550.755  Hydrophilic surface: 110.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.