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CHEMDIV-ZINC02907949

 MMsINC code: MMs00888873
Type: Neutral
Formula: C21H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCC(Nc2cc(OC)ccc2)c2ccccc2)cc1
InChI:   InChI=1/C21H21ClN2O3S/c1-27-19-9-5-8-18(14-19)24-21(16-6-3-2-4-7-16)15-23-28(25,26)20-12-10-17(22)11-13-20/h2-14,21,23-24H,15H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=81.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.929 g/mol  logS: -5.36623  SlogP: 4.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134628  Sterimol/B1: 2.29031  Sterimol/B2: 3.79179  Sterimol/B3: 5.70797
  Sterimol/B4: 9.87696  Sterimol/L: 17.2073 
 
 Surface and Volume Properties
  Accessible surface: 684.942  Positive charged surface: 356.78  Negative charged surface: 328.161  Volume: 377.75
  Hydrophobic surface: 589.668  Hydrophilic surface: 95.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.