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NIH-ZINC04034745

 MMsINC code: MMs02527477
Type: Neutral
Formula: C24H33N3O6S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCN1CCOCC1)c1cccc(OC)c1OC)c1ccc(cc1)C
InChI:   InChI=1/C24H33N3O6S/c1-18-7-9-19(10-8-18)34(29,30)26-21(20-5-4-6-22(31-2)24(20)32-3)17-23(28)25-11-12-27-13-15-33-16-14-27/h4-10,21,26H,11-17H2,1-3H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.609 g/mol  logS: -3.8093  SlogP: 1.96582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536465  Sterimol/B1: 3.06852  Sterimol/B2: 3.72355  Sterimol/B3: 5.61131
  Sterimol/B4: 7.92829  Sterimol/L: 20.5123 
 
 Surface and Volume Properties
  Accessible surface: 766.301  Positive charged surface: 586.203  Negative charged surface: 180.098  Volume: 460.875
  Hydrophobic surface: 639.714  Hydrophilic surface: 126.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02527478
NIH-ZINC04034745