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ENAMINE-ZINC03544717

 MMsINC code: MMs01500132
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(OC(C(=O)N1CCc2c1cccc2)C)=O
InChI:   InChI=1/C24H28N2O5S/c1-17-10-11-20(16-22(17)32(29,30)25-13-6-3-7-14-25)24(28)31-18(2)23(27)26-15-12-19-8-4-5-9-21(19)26/h4-5,8-11,16,18H,3,6-7,12-15H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=103.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -4.99631  SlogP: 3.30419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252666  Sterimol/B1: 2.53103  Sterimol/B2: 3.90426  Sterimol/B3: 4.10692
  Sterimol/B4: 7.26161  Sterimol/L: 21.9481 
 
 Surface and Volume Properties
  Accessible surface: 727.563  Positive charged surface: 446.859  Negative charged surface: 280.704  Volume: 425.5
  Hydrophobic surface: 599.515  Hydrophilic surface: 128.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.