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CHEMBLOCK-ZINC04727439

 MMsINC code: MMs00574476
Type: Neutral
Formula: C17H18ClNO7S
SMILES:   Clc1cc(OC)c(S(=O)(=O)NCCOc2ccc(cc2)C(O)=O)cc1OC
InChI:   InChI=1/C17H18ClNO7S/c1-24-14-10-16(15(25-2)9-13(14)18)27(22,23)19-7-8-26-12-5-3-11(4-6-12)17(20)21/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=73.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.85 g/mol  logS: -3.87203  SlogP: 2.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774279  Sterimol/B1: 2.25952  Sterimol/B2: 4.55007  Sterimol/B3: 5.00587
  Sterimol/B4: 8.68566  Sterimol/L: 18.3814 
 
 Surface and Volume Properties
  Accessible surface: 653.564  Positive charged surface: 383.252  Negative charged surface: 270.312  Volume: 343.625
  Hydrophobic surface: 463.65  Hydrophilic surface: 189.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00574477
CHEMBLOCK-ZINC04727439