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ENAMINE-ZINC03217932

 MMsINC code: MMs01311426
Type: Neutral
Formula: C26H27N3O5S2
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N2
CCCC2)cc1
InChI:   InChI=1/C26H27N3O5S2/c1-19-17-20-7-2-3-10-25(20)29(19)36(33,34)24-9-6-8-21(18-24)26(30)27-22-11-13-23(14-12-22)35(31,32)28-15-4-5-16-28/h2-3,6-14,18-19H,4-5,15-17H2,1H3,(H,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.65 g/mol  logS: -6.06931  SlogP: 3.86327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063606  Sterimol/B1: 2.52729  Sterimol/B2: 2.53961  Sterimol/B3: 6.86078
  Sterimol/B4: 7.87418  Sterimol/L: 21.662 
 
 Surface and Volume Properties
  Accessible surface: 791.682  Positive charged surface: 452.378  Negative charged surface: 339.304  Volume: 466.125
  Hydrophobic surface: 632.155  Hydrophilic surface: 159.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.