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NIH-ZINC04195438

 MMsINC code: MMs02533236
Type: Neutral
Formula: C21H22N2O5S2
SMILES:   s1c2c(nc1COC(=O)CCc1ccc(S(=O)(=O)N3CCOCC3)cc1)cccc2
InChI:   InChI=1/C21H22N2O5S2/c24-21(28-15-20-22-18-3-1-2-4-19(18)29-20)10-7-16-5-8-17(9-6-16)30(25,26)23-11-13-27-14-12-23/h1-6,8-9H,7,10-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.548 g/mol  logS: -4.19987  SlogP: 3.25957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379231  Sterimol/B1: 2.41952  Sterimol/B2: 3.87908  Sterimol/B3: 4.29252
  Sterimol/B4: 5.72151  Sterimol/L: 23.0585 
 
 Surface and Volume Properties
  Accessible surface: 729.68  Positive charged surface: 442.265  Negative charged surface: 287.415  Volume: 395
  Hydrophobic surface: 592.672  Hydrophilic surface: 137.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.