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NCID-ZINC05542900

 MMsINC code: MMs02472837
Type: Neutral
Formula: C13H10ClN3O6S
SMILES:   Clc1cc([N+](=O)[O-])c(NS(=O)(=O)c2ccc(cc2)C)c([N+](=O)[O-])c
1
InChI:   InChI=1/C13H10ClN3O6S/c1-8-2-4-10(5-3-8)24(22,23)15-13-11(16(18)19)6-9(14)7-12(13)17(20)21/h2-7,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.757 g/mol  logS: -5.83539  SlogP: 3.26562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274232  Sterimol/B1: 3.65484  Sterimol/B2: 4.59851  Sterimol/B3: 5.60678
  Sterimol/B4: 6.41107  Sterimol/L: 12.3932 
 
 Surface and Volume Properties
  Accessible surface: 514.077  Positive charged surface: 181.944  Negative charged surface: 332.133  Volume: 281.5
  Hydrophobic surface: 329.937  Hydrophilic surface: 184.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.