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PUBCHEM-ZINC03873589

 MMsINC code: MMs03081988
Type: Neutral
Formula: C20H23N3O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NO)C(OCc1ccccc1)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.484 g/mol  logS: -3.49091  SlogP: 1.4787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104604  Sterimol/B1: 2.48219  Sterimol/B2: 2.53854  Sterimol/B3: 6.41071
  Sterimol/B4: 10.536  Sterimol/L: 17.7168 
 
 Surface and Volume Properties
  Accessible surface: 693.847  Positive charged surface: 448.835  Negative charged surface: 245.012  Volume: 388.125
  Hydrophobic surface: 499.15  Hydrophilic surface: 194.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.