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ASINEX-ZINC06679791

MMsINC code: MMs00443807

Type: Neutral
Formula: C16H17ClN2O4S2
SMILES:   Clc1cc(NC(=O)c2sc(C)c(S(=O)(=O)N3CCOCC3)c2)ccc1
InChI:   InChI=1/C16H17ClN2O4S2/c1-11-15(25(21,22)19-5-7-23-8-6-19)10-14(24-11)16(20)18-13-4-2-3-12(17)9-13/h2-4,9-10H,5-8H2,1H3,(H,18,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.907 g/mol  logS: -4.41426  SlogP: 2.98312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033313  Sterimol/B1: 2.51205  Sterimol/B2: 2.68987  Sterimol/B3: 4.23324
  Sterimol/B4: 8.02817  Sterimol/L: 17.8927 
 
 Surface and Volume Properties
  Accessible surface: 600.575  Positive charged surface: 306.343  Negative charged surface: 294.232  Volume: 331.5
  Hydrophobic surface: 494.376  Hydrophilic surface: 106.199
 
 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.