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NIH-ZINC02938752

 MMsINC code: MMs02525039
Type: Neutral
Formula: C24H30N2O7S
SMILES:   S(=O)(=O)(NC(CC(=O)N1CCC2(OCCO2)CC1)c1ccc(OC)cc1)c1ccc(OC)cc
1
InChI:   InChI=1/C24H30N2O7S/c1-30-19-5-3-18(4-6-19)22(25-34(28,29)21-9-7-20(31-2)8-10-21)17-23(27)26-13-11-24(12-14-26)32-15-16-33-24/h3-10,22,25H,11-17H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.577 g/mol  logS: -4.08248  SlogP: 2.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124555  Sterimol/B1: 2.85096  Sterimol/B2: 4.05174  Sterimol/B3: 5.27657
  Sterimol/B4: 11.1369  Sterimol/L: 17.9231 
 
 Surface and Volume Properties
  Accessible surface: 759.095  Positive charged surface: 560.55  Negative charged surface: 198.545  Volume: 447.5
  Hydrophobic surface: 649.776  Hydrophilic surface: 109.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.