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PUBCHEM-ZINC05930306

 MMsINC code: MMs03449028
Type: Ionized
Formula: C11H9N2O6PS2-2
SMILES:   S1\C(=C\c2c(O)c(ncc2COP(=O)([O-])[O-])C)\C(=O)N=C1S
InChI:   InChI=1/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/p-2/b8-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.307 g/mol  logS: -2.78357  SlogP: -0.46278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10071  Sterimol/B1: 2.14895  Sterimol/B2: 3.34611  Sterimol/B3: 3.45164
  Sterimol/B4: 9.33058  Sterimol/L: 15.2749 
 
 Surface and Volume Properties
  Accessible surface: 533.66  Positive charged surface: 217.513  Negative charged surface: 316.147  Volume: 270.875
  Hydrophobic surface: 192.628  Hydrophilic surface: 341.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03449027
PUBCHEM-ZINC05930306