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ACROSORGANICS-ZINC01870608

 MMsINC code: MMs00012189
Type: Ionized
Formula: C8H7N2O3S-
SMILES:   S(=O)(=O)([O-])c1nc2c(n1C)cccc2
InChI:   InChI=1/C8H8N2O3S/c1-10-7-5-3-2-4-6(7)9-8(10)14(11,12)13/h2-5H,1H3,(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -2.42192  SlogP: 0.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376077  Sterimol/B1: 2.29816  Sterimol/B2: 2.94433  Sterimol/B3: 3.12085
  Sterimol/B4: 6.05702  Sterimol/L: 10.9998 
 
 Surface and Volume Properties
  Accessible surface: 362.353  Positive charged surface: 166.457  Negative charged surface: 195.896  Volume: 170
  Hydrophobic surface: 230.274  Hydrophilic surface: 132.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00012188
ACROSORGANICS-ZINC01870608