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PUBCHEM-ZINC02938750

MMsINC code: MMs02962961

Type: Neutral
Formula: C22H30N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)N(CCCC)C)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H30N2O5S/c1-5-6-15-24(2)22(25)16-21(17-7-9-18(28-3)10-8-17)23-30(26,27)20-13-11-19(29-4)12-14-20/h7-14,21,23H,5-6,15-16H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.6947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.557 g/mol  logS: -4.08422  SlogP: 3.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128701  Sterimol/B1: 2.53093  Sterimol/B2: 3.96137  Sterimol/B3: 5.7585
  Sterimol/B4: 10.268  Sterimol/L: 18.3339 
 
 Surface and Volume Properties
  Accessible surface: 714.582  Positive charged surface: 517.715  Negative charged surface: 196.867  Volume: 418.25
  Hydrophobic surface: 597.176  Hydrophilic surface: 117.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.