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ASINEX-ZINC06680774

 MMsINC code: MMs00444491
Type: Neutral
Formula: C17H19ClN2O4S2
SMILES:   Clc1cc(NC(=O)c2scc(S(=O)(=O)N3CCCCCC3)c2)c(O)cc1
InChI:   InChI=1/C17H19ClN2O4S2/c18-12-5-6-15(21)14(9-12)19-17(22)16-10-13(11-25-16)26(23,24)20-7-3-1-2-4-8-20/h5-6,9-11,21H,1-4,7-8H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=70.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.934 g/mol  logS: -4.40336  SlogP: 3.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327628  Sterimol/B1: 3.22385  Sterimol/B2: 4.28278  Sterimol/B3: 4.49407
  Sterimol/B4: 6.03607  Sterimol/L: 18.2948 
 
 Surface and Volume Properties
  Accessible surface: 622.659  Positive charged surface: 317.631  Negative charged surface: 305.028  Volume: 345
  Hydrophobic surface: 492.182  Hydrophilic surface: 130.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.