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IBS-ZINC01818375

 MMsINC code: MMs01777067
Type: Neutral
Formula: C13H10ClN3O5S
SMILES:   Clc1ccc(S(ONC(=N)c2cc([N+](=O)[O-])ccc2)(=O)=O)cc1
InChI:   InChI=1/C13H10ClN3O5S/c14-10-4-6-12(7-5-10)23(20,21)22-16-13(15)9-2-1-3-11(8-9)17(18)19/h1-8H,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.758 g/mol  logS: -5.5578  SlogP: 2.48367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940972  Sterimol/B1: 3.10213  Sterimol/B2: 3.46399  Sterimol/B3: 5.05405
  Sterimol/B4: 6.27108  Sterimol/L: 15.7046 
 
 Surface and Volume Properties
  Accessible surface: 542.979  Positive charged surface: 172.39  Negative charged surface: 370.589  Volume: 275.375
  Hydrophobic surface: 335.779  Hydrophilic surface: 207.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.