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ENAMINE-ZINC03544686

 MMsINC code: MMs01500104
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O
InChI:   InChI=1/C24H28N2O5S/c1-18(23(27)26-16-13-19-9-4-5-12-22(19)26)31-24(28)20-10-8-11-21(17-20)32(29,30)25-14-6-2-3-7-15-25/h4-5,8-12,17-18H,2-3,6-7,13-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -5.03761  SlogP: 3.38587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599419  Sterimol/B1: 2.16488  Sterimol/B2: 5.04309  Sterimol/B3: 5.47416
  Sterimol/B4: 6.82447  Sterimol/L: 21.5611 
 
 Surface and Volume Properties
  Accessible surface: 722.512  Positive charged surface: 446.061  Negative charged surface: 276.451  Volume: 423.5
  Hydrophobic surface: 598.693  Hydrophilic surface: 123.819
 
 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.