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ASINEX-ZINC04704352

 MMsINC code: MMs00362073
Type: Neutral
Formula: C14H14ClN3O4S
SMILES:   Clc1cc(C)c(OCCCC(=O)Nc2sc([N+](=O)[O-])cn2)cc1
InChI:   InChI=1/C14H14ClN3O4S/c1-9-7-10(15)4-5-11(9)22-6-2-3-12(19)17-14-16-8-13(23-14)18(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.802 g/mol  logS: -4.983  SlogP: 3.81082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00701287  Sterimol/B1: 2.02882  Sterimol/B2: 2.37812  Sterimol/B3: 2.51213
  Sterimol/B4: 6.71704  Sterimol/L: 21.1866 
 
 Surface and Volume Properties
  Accessible surface: 599.034  Positive charged surface: 301.59  Negative charged surface: 297.444  Volume: 297.5
  Hydrophobic surface: 447.288  Hydrophilic surface: 151.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.