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ENAMINE-ZINC03237498

 MMsINC code: MMs01322816
Type: Neutral
Formula: C22H27N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)CC(=O)N1CCOCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H27N3O6S/c26-21(23-7-11-30-12-8-23)16-25(17-22(27)24-9-13-31-14-10-24)32(28,29)20-6-5-18-3-1-2-4-19(18)15-20/h1-6,15H,7-14,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.539 g/mol  logS: -3.89244  SlogP: 0.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132825  Sterimol/B1: 3.47468  Sterimol/B2: 3.53205  Sterimol/B3: 5.95397
  Sterimol/B4: 9.47596  Sterimol/L: 17.5297 
 
 Surface and Volume Properties
  Accessible surface: 702.557  Positive charged surface: 488.593  Negative charged surface: 206.224  Volume: 415.625
  Hydrophobic surface: 592.82  Hydrophilic surface: 109.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.