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ASINEX-ZINC00786509

MMsINC code: MMs00163980

Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCC1)c1cc(OC)ccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O5S/c1-16-6-9-18(10-7-16)29(25,26)23(15-21(24)22-12-4-5-13-22)19-14-17(27-2)8-11-20(19)28-3/h6-11,14H,4-5,12-13,15H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.31594  SlogP: 2.82992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116293  Sterimol/B1: 2.74602  Sterimol/B2: 4.04936  Sterimol/B3: 4.82512
  Sterimol/B4: 10.9794  Sterimol/L: 15.8993 
 
 Surface and Volume Properties
  Accessible surface: 663.342  Positive charged surface: 471.783  Negative charged surface: 191.559  Volume: 393.5
  Hydrophobic surface: 584.758  Hydrophilic surface: 78.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.