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PUBCHEM-ZINC03929038

 MMsINC code: MMs03084759
Type: Neutral
Formula: C22H36N5O6PS2
SMILES:   S(C(=O)C(C)(C)C)CCOP(OCCSC(=O)C(C)(C)C)(=O)COCCn1c2ncnc(N)c2
nc1
InChI:   InChI=1/C22H36N5O6PS2/c1-21(2,3)19(28)35-11-9-32-34(30,33-10-12-36-20(29)22(4,5)6)15-31-8-7-27-14-26-16-17(23)24-13-25-18(16)27/h13-14H,7-12,15H2,1-6H3,(H2,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.665 g/mol  logS: -5.25079  SlogP: 3.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667929  Sterimol/B1: 2.61322  Sterimol/B2: 3.63701  Sterimol/B3: 5.14473
  Sterimol/B4: 12.0738  Sterimol/L: 21.4545 
 
 Surface and Volume Properties
  Accessible surface: 914.653  Positive charged surface: 641.583  Negative charged surface: 273.07  Volume: 510.875
  Hydrophobic surface: 525.228  Hydrophilic surface: 389.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.