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CHEMBLOCK-ZINC04653921

 MMsINC code: MMs00568171
Type: Neutral
Formula: C15H13ClN2O4S
SMILES:   ClC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C15H13ClN2O4S/c1-10-2-4-11(5-3-10)13(16)9-23-15-7-6-12(17(19)20)8-14(15)18(21)22/h2-8,13H,9H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.798 g/mol  logS: -6.99384  SlogP: 4.97912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402859  Sterimol/B1: 3.28791  Sterimol/B2: 3.80585  Sterimol/B3: 4.00695
  Sterimol/B4: 6.39928  Sterimol/L: 17.1296 
 
 Surface and Volume Properties
  Accessible surface: 558.185  Positive charged surface: 213.689  Negative charged surface: 344.496  Volume: 294.75
  Hydrophobic surface: 335.701  Hydrophilic surface: 222.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.