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ASINEX-ZINC00785267

 MMsINC code: MMs00163529
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C21H25N3O5S/c1-29-18-7-5-6-17(14-18)24(30(27,28)19-8-3-2-4-9-19)15-20(25)23-12-10-16(11-13-23)21(22)26/h2-9,14,16H,10-13,15H2,1H3,(H2,22,26)

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Potential Energy
Epot(MMFF94)=102.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -3.82668  SlogP: 1.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107475  Sterimol/B1: 2.06162  Sterimol/B2: 2.96381  Sterimol/B3: 4.94418
  Sterimol/B4: 11.982  Sterimol/L: 16.4267 
 
 Surface and Volume Properties
  Accessible surface: 673.633  Positive charged surface: 428.667  Negative charged surface: 244.967  Volume: 388.75
  Hydrophobic surface: 496.015  Hydrophilic surface: 177.618
 
 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.