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NIH-ZINC04057848

 MMsINC code: MMs02529943
Type: Ionized
Formula: C23H32N3O6S+
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)C[NH+]2CCN(CC2)c2ccccc2O)cc1
InChI:   InChI=1/C23H31N3O6S/c27-19(17-24-9-11-25(12-10-24)22-3-1-2-4-23(22)28)18-32-20-5-7-21(8-6-20)33(29,30)26-13-15-31-16-14-26/h1-8,19,27-28H,9-18H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.59 g/mol  logS: -2.8199  SlogP: -0.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382021  Sterimol/B1: 3.30129  Sterimol/B2: 3.46584  Sterimol/B3: 4.53691
  Sterimol/B4: 5.27106  Sterimol/L: 24.128 
 
 Surface and Volume Properties
  Accessible surface: 769.327  Positive charged surface: 542.137  Negative charged surface: 227.189  Volume: 445.875
  Hydrophobic surface: 601.984  Hydrophilic surface: 167.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02529942
NIH-ZINC04057848