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ANALYTICONDISCOVERY-ZINC05434150

 MMsINC code: MMs00038040
Type: Neutral
Formula: C20H27N5O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)Nc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C20H27N5O6S/c1-13(26)14-5-7-15(8-6-14)22-20(29)24-10-11-25(32(2,30)31)17(12-24)19(28)23-16-4-3-9-21-18(16)27/h5-8,16-17H,3-4,9-12H2,1-2H3,(H,21,27)(H,22,29)(H,23,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.531 g/mol  logS: -2.56487  SlogP: -0.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043158  Sterimol/B1: 2.61201  Sterimol/B2: 3.59758  Sterimol/B3: 3.60822
  Sterimol/B4: 9.23236  Sterimol/L: 19.3913 
 
 Surface and Volume Properties
  Accessible surface: 710.94  Positive charged surface: 473.762  Negative charged surface: 237.178  Volume: 406.625
  Hydrophobic surface: 505.754  Hydrophilic surface: 205.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.