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PUBCHEM-ZINC01350851

 MMsINC code: MMs02798548
Type: Neutral
Formula: C20H24N2O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)NC2c3c(CC2O)cccc3)cc1
InChI:   InChI=1/C20H24N2O5S2/c23-19-14-15-6-2-3-7-18(15)20(19)21-28(24,25)16-8-10-17(11-9-16)29(26,27)22-12-4-1-5-13-22/h2-3,6-11,19-21,23H,1,4-5,12-14H2/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.553 g/mol  logS: -3.6398  SlogP: 1.89327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614998  Sterimol/B1: 3.2286  Sterimol/B2: 4.2178  Sterimol/B3: 5.11833
  Sterimol/B4: 5.8677  Sterimol/L: 19.3993 
 
 Surface and Volume Properties
  Accessible surface: 666.342  Positive charged surface: 386.883  Negative charged surface: 279.459  Volume: 380
  Hydrophobic surface: 496.153  Hydrophilic surface: 170.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.