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ENAMINE-ZINC02622607

 MMsINC code: MMs01256408
Type: Neutral
Formula: C22H21N3O6S2
SMILES:   s1c2c(nc1\C=C\C(OCC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)=O)cccc2
InChI:   InChI=1/C22H21N3O6S2/c26-20(15-31-22(27)10-9-21-24-18-3-1-2-4-19(18)32-21)23-16-5-7-17(8-6-16)33(28,29)25-11-13-30-14-12-25/h1-10H,11-15H2,(H,23,26)/b10-9+

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Potential Energy
Epot(MMFF94)=102.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.557 g/mol  logS: -4.99083  SlogP: 2.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134109  Sterimol/B1: 3.31573  Sterimol/B2: 3.85434  Sterimol/B3: 4.28797
  Sterimol/B4: 5.60642  Sterimol/L: 25.9352 
 
 Surface and Volume Properties
  Accessible surface: 770.102  Positive charged surface: 447.535  Negative charged surface: 322.567  Volume: 421.625
  Hydrophobic surface: 578.407  Hydrophilic surface: 191.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.