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ENAMINE-ZINC06508348

 MMsINC code: MMs01664921
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(\N=C\c2ccc(N(CC)CC)cc2O)ccc1
InChI:   InChI=1/C21H27N3O4S/c1-3-23(4-2)19-9-8-17(21(25)15-19)16-22-18-6-5-7-20(14-18)29(26,27)24-10-12-28-13-11-24/h5-9,14-16,25H,3-4,10-13H2,1-2H3/b22-16+

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Potential Energy
Epot(MMFF94)=101.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.73454  SlogP: 3.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674304  Sterimol/B1: 2.34395  Sterimol/B2: 3.71176  Sterimol/B3: 6.47994
  Sterimol/B4: 7.47227  Sterimol/L: 19.2999 
 
 Surface and Volume Properties
  Accessible surface: 702.8  Positive charged surface: 483.344  Negative charged surface: 219.456  Volume: 395.125
  Hydrophobic surface: 525.795  Hydrophilic surface: 177.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.