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ENAMINE-ZINC03509478

 MMsINC code: MMs01481848
Type: Neutral
Formula: C23H29N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc(C(OC(C(=O)Nc2ccc(cc2)C)C)=O)c(N2CCCC2)c
c1
InChI:   InChI=1/C23H29N3O5S/c1-16-7-9-18(10-8-16)24-22(27)17(2)31-23(28)20-15-19(32(29,30)25(3)4)11-12-21(20)26-13-5-6-14-26/h7-12,15,17H,5-6,13-14H2,1-4H3,(H,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=156.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -4.95752  SlogP: 3.02952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649571  Sterimol/B1: 3.173  Sterimol/B2: 5.00881  Sterimol/B3: 6.68418
  Sterimol/B4: 6.70992  Sterimol/L: 18.926 
 
 Surface and Volume Properties
  Accessible surface: 767.685  Positive charged surface: 529.604  Negative charged surface: 238.081  Volume: 432.75
  Hydrophobic surface: 623.248  Hydrophilic surface: 144.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.