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NCID-ZINC01697345

 MMsINC code: MMs02327947
Type: Neutral
Formula: C8H8ClNO4S
SMILES:   ClCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8ClNO4S/c9-5-6-15(13,14)8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.674 g/mol  logS: -3.08108  SlogP: 1.6073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080375  Sterimol/B1: 2.41993  Sterimol/B2: 3.43071  Sterimol/B3: 4.02113
  Sterimol/B4: 4.81497  Sterimol/L: 13.5161 
 
 Surface and Volume Properties
  Accessible surface: 412.246  Positive charged surface: 143.628  Negative charged surface: 268.619  Volume: 193
  Hydrophobic surface: 200.56  Hydrophilic surface: 211.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.