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ENAMINE-ZINC03261216

 MMsINC code: MMs01336873
Type: Neutral
Formula: C21H22N4O6S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc
1
InChI:   InChI=1/C21H22N4O6S3/c1-15-2-5-18(34(29,30)25-9-11-31-12-10-25)14-19(15)20(26)23-16-3-6-17(7-4-16)33(27,28)24-21-22-8-13-32-21/h2-8,13-14H,9-12H2,1H3,(H,22,24)(H,23,26)

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Potential Energy
Epot(MMFF94)=97.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.627 g/mol  logS: -5.16704  SlogP: 2.52552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429316  Sterimol/B1: 2.17483  Sterimol/B2: 3.7195  Sterimol/B3: 4.3817
  Sterimol/B4: 10.6992  Sterimol/L: 18.5962 
 
 Surface and Volume Properties
  Accessible surface: 745.98  Positive charged surface: 441.151  Negative charged surface: 304.83  Volume: 427.75
  Hydrophobic surface: 539.701  Hydrophilic surface: 206.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.