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IFLAB-ZINC04519590

 MMsINC code: MMs02058705
Type: Neutral
Formula: C16H17ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCO)c2sccc2)cc1
InChI:   InChI=1/C16H17ClN2O5S2/c17-11-3-5-12(6-4-11)26(23,24)14(13-2-1-9-25-13)10-19-16(22)15(21)18-7-8-20/h1-6,9,14,20H,7-8,10H2,(H,18,21)(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.906 g/mol  logS: -3.97703  SlogP: 1.2367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426604  Sterimol/B1: 2.67111  Sterimol/B2: 2.81434  Sterimol/B3: 4.83846
  Sterimol/B4: 7.98122  Sterimol/L: 19.0216 
 
 Surface and Volume Properties
  Accessible surface: 636.305  Positive charged surface: 332.297  Negative charged surface: 304.007  Volume: 341.125
  Hydrophobic surface: 448.89  Hydrophilic surface: 187.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.