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PUBCHEM-ZINC04521650

MMsINC code: MMs03127879

Type: Ionized
Formula: C11H8N2O6PS2-
SMILES:   S1CC(N=C1c1sc2cc(OP(O)(O)=O)ccc2n1)C(=O)[O-]
InChI:   InChI=1/C11H9N2O6PS2/c14-11(15)7-4-21-9(13-7)10-12-6-2-1-5(3-8(6)22-10)19-20(16,17)18/h1-3,7H,4H2,(H,14,15)(H2,16,17,18)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-3.83784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.299 g/mol  logS: -3.24724  SlogP: -0.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327155  Sterimol/B1: 2.90371  Sterimol/B2: 2.98926  Sterimol/B3: 4.254
  Sterimol/B4: 4.97307  Sterimol/L: 17.4739 
 
 Surface and Volume Properties
  Accessible surface: 529.394  Positive charged surface: 236.358  Negative charged surface: 293.036  Volume: 264.125
  Hydrophobic surface: 215.05  Hydrophilic surface: 314.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03127878
PUBCHEM-ZINC04521650