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ASINEX-ZINC00814593

 MMsINC code: MMs00177733
Type: Neutral
Formula: C13H17ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)N)ccc1OC
InChI:   InChI=1/C13H17ClN2O4S/c1-20-12-3-2-10(8-11(12)14)21(18,19)16-6-4-9(5-7-16)13(15)17/h2-3,8-9H,4-7H2,1H3,(H2,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.808 g/mol  logS: -2.67053  SlogP: 1.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686135  Sterimol/B1: 2.42066  Sterimol/B2: 2.43842  Sterimol/B3: 5.26122
  Sterimol/B4: 6.02257  Sterimol/L: 16.5064 
 
 Surface and Volume Properties
  Accessible surface: 529.488  Positive charged surface: 321.697  Negative charged surface: 207.791  Volume: 280.75
  Hydrophobic surface: 372.486  Hydrophilic surface: 157.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.