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FDA-ZINC00537804

 MMsINC code: MMs01725159
Type: Neutral
Formula: C20H27N5O5S
SMILES:   S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(cc1)CCNC(=O)c1noc(c1)C
InChI:   InChI=1/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.532 g/mol  logS: -3.46823  SlogP: 1.73439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325922  Sterimol/B1: 3.54116  Sterimol/B2: 3.85353  Sterimol/B3: 4.65502
  Sterimol/B4: 6.24183  Sterimol/L: 23.6532 
 
 Surface and Volume Properties
  Accessible surface: 741.415  Positive charged surface: 454.117  Negative charged surface: 287.297  Volume: 403.25
  Hydrophobic surface: 547.752  Hydrophilic surface: 193.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.