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ASINEX-ZINC04938307

 MMsINC code: MMs00406239
Type: Neutral
Formula: C19H29N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)CC)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C19H29N3O5S/c1-4-22(13-18(23)21-10-8-15(9-11-21)19(20)24)28(25,26)16-6-7-17(27-5-2)14(3)12-16/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H2,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -2.81771  SlogP: 1.12822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677255  Sterimol/B1: 2.27059  Sterimol/B2: 2.9042  Sterimol/B3: 6.37656
  Sterimol/B4: 7.94378  Sterimol/L: 18.8788 
 
 Surface and Volume Properties
  Accessible surface: 682.707  Positive charged surface: 464.714  Negative charged surface: 217.994  Volume: 385.75
  Hydrophobic surface: 463.606  Hydrophilic surface: 219.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.