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MAYBRIDGE-ZINC00106822

 MMsINC code: MMs02132668
Type: Neutral
Formula: C13H7N3O5S
SMILES:   s1nnc(c1)-c1ccc(OC(=O)c2oc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H7N3O5S/c17-13(11-5-6-12(21-11)16(18)19)20-9-3-1-8(2-4-9)10-7-22-15-14-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.281 g/mol  logS: -5.44145  SlogP: 2.9255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385681  Sterimol/B1: 2.37554  Sterimol/B2: 2.84453  Sterimol/B3: 4.06761
  Sterimol/B4: 4.65753  Sterimol/L: 18.4762 
 
 Surface and Volume Properties
  Accessible surface: 514.167  Positive charged surface: 227.136  Negative charged surface: 287.031  Volume: 251.125
  Hydrophobic surface: 317.607  Hydrophilic surface: 196.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.