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PUBCHEM-ZINC00528393

 MMsINC code: MMs02699999
Type: Neutral
Formula: C9H12ClNO3S
SMILES:   Clc1cc(S(=O)(=O)NCC)c(OC)cc1
InChI:   InChI=1/C9H12ClNO3S/c1-3-11-15(12,13)9-6-7(10)4-5-8(9)14-2/h4-6,11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.718 g/mol  logS: -2.33474  SlogP: 1.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130952  Sterimol/B1: 2.43676  Sterimol/B2: 4.7459  Sterimol/B3: 4.75532
  Sterimol/B4: 4.98241  Sterimol/L: 12.3321 
 
 Surface and Volume Properties
  Accessible surface: 424.133  Positive charged surface: 221.808  Negative charged surface: 202.325  Volume: 209.375
  Hydrophobic surface: 316.312  Hydrophilic surface: 107.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.