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ENAMINE-ZINC02650299

 MMsINC code: MMs01274966
Type: Neutral
Formula: C18H17ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CCN(CC2)C(=O)c2ccccc2C(O)=O)ccc1
InChI:   InChI=1/C18H17ClN2O5S/c19-13-4-3-5-14(12-13)27(25,26)21-10-8-20(9-11-21)17(22)15-6-1-2-7-16(15)18(23)24/h1-7,12H,8-11H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=84.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.862 g/mol  logS: -3.98545  SlogP: 2.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176408  Sterimol/B1: 2.34783  Sterimol/B2: 4.0329  Sterimol/B3: 5.1708
  Sterimol/B4: 5.92597  Sterimol/L: 15.9278 
 
 Surface and Volume Properties
  Accessible surface: 608.826  Positive charged surface: 317.287  Negative charged surface: 291.539  Volume: 341.5
  Hydrophobic surface: 453.353  Hydrophilic surface: 155.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01274967
ENAMINE-ZINC02650299