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ANALYTICONDISCOVERY-ZINC05397965

 MMsINC code: MMs00036119
Type: Neutral
Formula: C16H22N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1cccnc1)C
InChI:   InChI=1/C16H22N4O6S/c1-11(16(23)26-2)18-14(21)13-10-19(7-8-20(13)27(3,24)25)15(22)12-5-4-6-17-9-12/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,21)/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.44 g/mol  logS: -1.10771  SlogP: -1.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125087  Sterimol/B1: 2.44972  Sterimol/B2: 4.29134  Sterimol/B3: 5.01695
  Sterimol/B4: 9.26847  Sterimol/L: 14.1726 
 
 Surface and Volume Properties
  Accessible surface: 611.749  Positive charged surface: 412.92  Negative charged surface: 198.829  Volume: 345.375
  Hydrophobic surface: 440.467  Hydrophilic surface: 171.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.