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NIH-ZINC04195753

 MMsINC code: MMs02533334
Type: Neutral
Formula: C22H28N2O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C22H28N2O7S/c1-28-20-8-3-17(15-21(20)29-2)9-10-23-22(25)16-31-18-4-6-19(7-5-18)32(26,27)24-11-13-30-14-12-24/h3-8,15H,9-14,16H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.539 g/mol  logS: -3.743  SlogP: 1.46237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293263  Sterimol/B1: 2.89329  Sterimol/B2: 3.59039  Sterimol/B3: 4.052
  Sterimol/B4: 6.98318  Sterimol/L: 24.6528 
 
 Surface and Volume Properties
  Accessible surface: 779.746  Positive charged surface: 568.359  Negative charged surface: 211.387  Volume: 420.625
  Hydrophobic surface: 633.955  Hydrophilic surface: 145.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.