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ENAMINE-ZINC06610861

 MMsINC code: MMs01686543
Type: Neutral
Formula: C13H10N4O4S
SMILES:   S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4S/c18-17(19)11-3-5-12(6-4-11)22(20,21)16-10-2-1-9-8-14-15-13(9)7-10/h1-8,16H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.313 g/mol  logS: -4.11967  SlogP: 2.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196703  Sterimol/B1: 3.19704  Sterimol/B2: 4.61845  Sterimol/B3: 4.9838
  Sterimol/B4: 5.53921  Sterimol/L: 13.1954 
 
 Surface and Volume Properties
  Accessible surface: 488.526  Positive charged surface: 228.444  Negative charged surface: 255.262  Volume: 256
  Hydrophobic surface: 266.521  Hydrophilic surface: 222.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.