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ENAMINE-ZINC02653556

 MMsINC code: MMs01277071
Type: Neutral
Formula: C22H24N4O6S
SMILES:   S(=O)(=O)(NC(=O)NCCCC)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)
cc1
InChI:   InChI=1/C22H24N4O6S/c1-3-4-13-23-22(30)25-33(31,32)16-11-9-15(10-12-16)24-19(27)14(2)26-20(28)17-7-5-6-8-18(17)21(26)29/h5-12,14H,3-4,13H2,1-2H3,(H,24,27)(H2,23,25,30)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.522 g/mol  logS: -5.56897  SlogP: 2.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885156  Sterimol/B1: 2.11678  Sterimol/B2: 4.24844  Sterimol/B3: 5.5103
  Sterimol/B4: 9.93324  Sterimol/L: 19.8179 
 
 Surface and Volume Properties
  Accessible surface: 761.074  Positive charged surface: 448.025  Negative charged surface: 313.049  Volume: 416.125
  Hydrophobic surface: 500.924  Hydrophilic surface: 260.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.