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MAYBRIDGE-ZINC03119619

MMsINC code: MMs02160440

Type: Neutral
Formula: C10H6N4O4S2
SMILES:   s1cc(cc1[N+](=O)[O-])\C=N\N=C\c1cc(sc1)[N+](=O)[O-]
InChI:   InChI=1/C10H6N4O4S2/c15-13(16)9-1-7(5-19-9)3-11-12-4-8-2-10(14(17)18)20-6-8/h1-6H/b11-3+,12-4+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.314 g/mol  logS: -5.00338  SlogP: 3.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.2365e-07  Sterimol/B1: 2.18606  Sterimol/B2: 2.1878  Sterimol/B3: 3.50798
  Sterimol/B4: 4.66685  Sterimol/L: 18.9305 
 
 Surface and Volume Properties
  Accessible surface: 510.557  Positive charged surface: 164.293  Negative charged surface: 346.264  Volume: 238.5
  Hydrophobic surface: 284.511  Hydrophilic surface: 226.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.