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ENAMINE-ZINC03427073

 MMsINC code: MMs01435239
Type: Neutral
Formula: C22H26N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OC(C(=O)NCCC=1CCCCC=1)C)=O
InChI:   InChI=1/C22H26N2O5S2/c1-16(21(25)23-14-13-17-6-3-2-4-7-17)29-22(26)18-9-11-19(12-10-18)24-31(27,28)20-8-5-15-30-20/h5-6,8-12,15-16,24H,2-4,7,13-14H2,1H3,(H,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.591 g/mol  logS: -5.86059  SlogP: 4.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552787  Sterimol/B1: 2.04205  Sterimol/B2: 4.22904  Sterimol/B3: 4.53152
  Sterimol/B4: 7.26036  Sterimol/L: 22.5147 
 
 Surface and Volume Properties
  Accessible surface: 766.877  Positive charged surface: 442.812  Negative charged surface: 324.065  Volume: 419.5
  Hydrophobic surface: 573.535  Hydrophilic surface: 193.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.