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AURORAFEINCHEMIE-ZINC04166441

 MMsINC code: MMs00468847
Type: Neutral
Formula: C17H23ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C17H23ClN2O4S/c1-12-10-19(11-13(2)24-12)17(21)16-4-3-9-20(16)25(22,23)15-7-5-14(18)6-8-15/h5-8,12-13,16H,3-4,9-11H2,1-2H3/t12-,13-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.9 g/mol  logS: -3.59759  SlogP: 2.1289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17559  Sterimol/B1: 3.25718  Sterimol/B2: 4.63405  Sterimol/B3: 5.26998
  Sterimol/B4: 6.16697  Sterimol/L: 15.3028 
 
 Surface and Volume Properties
  Accessible surface: 592.034  Positive charged surface: 343.988  Negative charged surface: 248.047  Volume: 339.125
  Hydrophobic surface: 481.022  Hydrophilic surface: 111.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.