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NCID-ZINC01678511

 MMsINC code: MMs02313260
Type: Neutral
Formula: C8H8ClNO5S
SMILES:   Clc1ccc(S(OCC)(=O)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C8H8ClNO5S/c1-2-15-16(13,14)6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.673 g/mol  logS: -3.63186  SlogP: 1.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153806  Sterimol/B1: 2.42421  Sterimol/B2: 4.06533  Sterimol/B3: 5.12389
  Sterimol/B4: 5.17702  Sterimol/L: 12.4023 
 
 Surface and Volume Properties
  Accessible surface: 414.057  Positive charged surface: 154.346  Negative charged surface: 259.711  Volume: 197
  Hydrophobic surface: 244.211  Hydrophilic surface: 169.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.