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IBS-ZINC02217397

 MMsINC code: MMs01806011
Type: Neutral
Formula: C13H11N3O6S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=NC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N3O6S/c1-14-23(21,13-8-4-11(5-9-13)16(19)20)22-12-6-2-10(3-7-12)15(17)18/h2-9H,1H3/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.312 g/mol  logS: -4.80345  SlogP: 3.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060543  Sterimol/B1: 2.19455  Sterimol/B2: 2.50545  Sterimol/B3: 4.4743
  Sterimol/B4: 6.09225  Sterimol/L: 17.2398 
 
 Surface and Volume Properties
  Accessible surface: 516.95  Positive charged surface: 210.188  Negative charged surface: 306.763  Volume: 266.125
  Hydrophobic surface: 293.172  Hydrophilic surface: 223.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.