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CHEMSTAR-ZINC03156565

 MMsINC code: MMs01084686
Type: Neutral
Formula: C11H9N3O5S
SMILES:   S(=O)(=O)(N\N=C\c1oc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C11H9N3O5S/c15-14(16)11-7-6-9(19-11)8-12-13-20(17,18)10-4-2-1-3-5-10/h1-8,13H/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.275 g/mol  logS: -4.3657  SlogP: 1.5002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953453  Sterimol/B1: 2.76036  Sterimol/B2: 2.80341  Sterimol/B3: 5.19129
  Sterimol/B4: 6.55992  Sterimol/L: 13.4217 
 
 Surface and Volume Properties
  Accessible surface: 504.554  Positive charged surface: 218.492  Negative charged surface: 286.062  Volume: 236.375
  Hydrophobic surface: 283.351  Hydrophilic surface: 221.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.