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IBS-ZINC01852859

 MMsINC code: MMs01778923
Type: Neutral
Formula: C12H14N4O6S
SMILES:   S(=O)(=O)(NNC(=O)C(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N4O6S/c17-11(12(18)15-7-1-2-8-15)13-14-23(21,22)10-5-3-9(4-6-10)16(19)20/h3-6,14H,1-2,7-8H2,(H,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.332 g/mol  logS: -3.19918  SlogP: -0.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393025  Sterimol/B1: 2.28806  Sterimol/B2: 4.63492  Sterimol/B3: 5.02583
  Sterimol/B4: 5.17906  Sterimol/L: 16.6755 
 
 Surface and Volume Properties
  Accessible surface: 551.602  Positive charged surface: 287.705  Negative charged surface: 263.897  Volume: 273.625
  Hydrophobic surface: 309.136  Hydrophilic surface: 242.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.