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ENAMINE-ZINC03418494

 MMsINC code: MMs01430453
Type: Neutral
Formula: C22H21N3O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)n1ncc(c1)C(=O)c1cc(OC)ccc1
O
InChI:   InChI=1/C22H21N3O7S/c1-31-17-5-6-20(26)19(12-17)21(27)16-13-23-25(14-16)22(28)15-3-2-4-18(11-15)33(29,30)24-7-9-32-10-8-24/h2-6,11-14,26H,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=146.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.49 g/mol  logS: -3.83642  SlogP: 1.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439239  Sterimol/B1: 3.51657  Sterimol/B2: 3.6116  Sterimol/B3: 5.15593
  Sterimol/B4: 5.95416  Sterimol/L: 21.9521 
 
 Surface and Volume Properties
  Accessible surface: 722.272  Positive charged surface: 456.723  Negative charged surface: 265.549  Volume: 404.125
  Hydrophobic surface: 510.523  Hydrophilic surface: 211.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.