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NCID-ZINC05922408

 MMsINC code: MMs02511187
Type: Neutral
Formula: C13H9N3O5S
SMILES:   S1(=O)(=O)N(C(=O)c2cc(cnc12)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9N3O5S/c1-8-6-11-12(14-7-8)22(20,21)15(13(11)17)9-2-4-10(5-3-9)16(18)19/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.297 g/mol  logS: -3.65415  SlogP: 1.64732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158715  Sterimol/B1: 2.40666  Sterimol/B2: 2.84743  Sterimol/B3: 3.68221
  Sterimol/B4: 5.37662  Sterimol/L: 16.4412 
 
 Surface and Volume Properties
  Accessible surface: 488.745  Positive charged surface: 209.265  Negative charged surface: 279.48  Volume: 250.75
  Hydrophobic surface: 286.633  Hydrophilic surface: 202.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.