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BACHEM-ZINC04899863

MMsINC code: MMs00485426

Type: Neutral
Formula: C14H22N4O5S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C14H22N4O5S/c19-10(15-5-11(20)16-6-12(21)22)4-2-1-3-9-13-8(7-24-9)17-14(23)18-13/h8-9,13H,1-7H2,(H,15,19)(H,16,20)(H,21,22)(H2,17,18,23)/t8-,9-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.419 g/mol  logS: -1.7221  SlogP: -0.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199289  Sterimol/B1: 2.40652  Sterimol/B2: 2.45732  Sterimol/B3: 4.19919
  Sterimol/B4: 6.17386  Sterimol/L: 21.663 
 
 Surface and Volume Properties
  Accessible surface: 629.019  Positive charged surface: 442.48  Negative charged surface: 186.54  Volume: 315.875
  Hydrophobic surface: 281.135  Hydrophilic surface: 347.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00485427
BACHEM-ZINC04899863