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ASINEX-ZINC04908405

 MMsINC code: MMs00402479
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N1C2CC(NC(=O)NC3CCCCC3)CC1CC2)c1ccc(OC)cc1
InChI:   InChI=1/C21H31N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h9-12,15-18H,2-8,13-14H2,1H3,(H2,22,23,25)/t16-,17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -3.93851  SlogP: 3.0112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800264  Sterimol/B1: 2.51143  Sterimol/B2: 3.57594  Sterimol/B3: 4.34776
  Sterimol/B4: 11.466  Sterimol/L: 16.6712 
 
 Surface and Volume Properties
  Accessible surface: 691.871  Positive charged surface: 497.004  Negative charged surface: 194.867  Volume: 395.125
  Hydrophobic surface: 567.375  Hydrophilic surface: 124.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.