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NCID-ZINC05086651

 MMsINC code: MMs02439571
Type: Neutral
Formula: C9H8ClNO6S
SMILES:   Clc1ccc(S(OCC2OC2)(=O)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8ClNO6S/c10-8-2-1-7(3-9(8)11(12)13)18(14,15)17-5-6-4-16-6/h1-3,6H,4-5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.683 g/mol  logS: -3.59613  SlogP: 1.3523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137534  Sterimol/B1: 3.10268  Sterimol/B2: 3.283  Sterimol/B3: 4.60431
  Sterimol/B4: 6.46006  Sterimol/L: 13.2255 
 
 Surface and Volume Properties
  Accessible surface: 451.108  Positive charged surface: 148.67  Negative charged surface: 302.438  Volume: 214.5
  Hydrophobic surface: 275.252  Hydrophilic surface: 175.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.