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PUBCHEM-ZINC06017488

 MMsINC code: MMs03493442
Type: Neutral
Formula: C22H23N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccccc2OCCCC)cc1
InChI:   InChI=1/C22H23N3O4S2/c1-2-3-15-29-20-7-5-4-6-17(20)8-13-21(26)24-18-9-11-19(12-10-18)31(27,28)25-22-23-14-16-30-22/h4-14,16H,2-3,15H2,1H3,(H,23,25)(H,24,26)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.575 g/mol  logS: -6.08848  SlogP: 4.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178453  Sterimol/B1: 1.969  Sterimol/B2: 3.52081  Sterimol/B3: 3.93249
  Sterimol/B4: 10.6325  Sterimol/L: 21.5118 
 
 Surface and Volume Properties
  Accessible surface: 758.702  Positive charged surface: 441.895  Negative charged surface: 316.807  Volume: 409.75
  Hydrophobic surface: 572.933  Hydrophilic surface: 185.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.