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AURORAFEINCHEMIE-ZINC00287642

 MMsINC code: MMs00446409
Type: Neutral
Formula: C9H10ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)=O)CO)cc1
InChI:   InChI=1/C9H10ClNO5S/c10-6-1-3-7(4-2-6)17(15,16)11-8(5-12)9(13)14/h1-4,8,11-12H,5H2,(H,13,14)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.7 g/mol  logS: -1.75045  SlogP: 0.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194822  Sterimol/B1: 3.04208  Sterimol/B2: 3.87401  Sterimol/B3: 4.4768
  Sterimol/B4: 5.23916  Sterimol/L: 13.2899 
 
 Surface and Volume Properties
  Accessible surface: 447.357  Positive charged surface: 208.218  Negative charged surface: 239.139  Volume: 215.875
  Hydrophobic surface: 240.876  Hydrophilic surface: 206.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00446410
AURORAFEINCHEMIE-ZINC00287642