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PUBCHEM-ZINC05784816

 MMsINC code: MMs03384991
Type: Neutral
Formula: C8H7ClN2O5S
SMILES:   ClCCS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H7ClN2O5S/c9-3-4-17(16)8-2-1-6(10(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.672 g/mol  logS: -4.02079  SlogP: 1.8494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726915  Sterimol/B1: 2.44272  Sterimol/B2: 3.16309  Sterimol/B3: 4.10829
  Sterimol/B4: 6.40946  Sterimol/L: 13.5418 
 
 Surface and Volume Properties
  Accessible surface: 426.757  Positive charged surface: 152.425  Negative charged surface: 274.332  Volume: 204.25
  Hydrophobic surface: 173.648  Hydrophilic surface: 253.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.