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ASINEX-ZINC01364044

 MMsINC code: MMs00247851
Type: Neutral
Formula: C17H25ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC(CC)C)ccc1OC
InChI:   InChI=1/C17H25ClN2O4S/c1-4-12(2)19-17(21)13-6-5-9-20(11-13)25(22,23)14-7-8-16(24-3)15(18)10-14/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,21)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=38.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.916 g/mol  logS: -3.42073  SlogP: 2.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073161  Sterimol/B1: 2.62765  Sterimol/B2: 3.70661  Sterimol/B3: 5.59349
  Sterimol/B4: 6.07305  Sterimol/L: 17.832 
 
 Surface and Volume Properties
  Accessible surface: 641.18  Positive charged surface: 403.891  Negative charged surface: 237.289  Volume: 353.5
  Hydrophobic surface: 512.193  Hydrophilic surface: 128.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.