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CHEMBLOCK-ZINC04593425

 MMsINC code: MMs00559925
Type: Neutral
Formula: C18H28N4O2P2S
SMILES:   S=P(Oc1ccccc1)(Oc1ccccc1)N=P(N(C)C)(N(C)C)N(C)C
InChI:   InChI=1/C18H28N4O2P2S/c1-20(2)25(21(3)4,22(5)6)19-26(27,23-17-13-9-7-10-14-17)24-18-15-11-8-12-16-18/h7-16H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=316.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.462 g/mol  logS: -3.23449  SlogP: 5.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261897  Sterimol/B1: 2.46313  Sterimol/B2: 4.02267  Sterimol/B3: 4.59564
  Sterimol/B4: 8.2226  Sterimol/L: 14.293 
 
 Surface and Volume Properties
  Accessible surface: 545.686  Positive charged surface: 386.439  Negative charged surface: 159.247  Volume: 376.375
  Hydrophobic surface: 490.533  Hydrophilic surface: 55.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.