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NIH-ZINC04195092

 MMsINC code: MMs02533152
Type: Neutral
Formula: C24H32N2O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(OCC(=O)c1cc(n(CCOC)c1C)C)=O
InChI:   InChI=1/C24H32N2O7S/c1-18-16-22(19(2)26(18)12-13-31-3)23(27)17-33-24(28)9-6-20-4-7-21(8-5-20)34(29,30)25-10-14-32-15-11-25/h4-5,7-8,16H,6,9-15,17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.593 g/mol  logS: -3.12094  SlogP: 2.39731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0242819  Sterimol/B1: 2.4489  Sterimol/B2: 3.22146  Sterimol/B3: 4.84591
  Sterimol/B4: 7.0463  Sterimol/L: 26.7953 
 
 Surface and Volume Properties
  Accessible surface: 832.861  Positive charged surface: 579.602  Negative charged surface: 253.259  Volume: 460.5
  Hydrophobic surface: 680.353  Hydrophilic surface: 152.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.