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PUBCHEM-ZINC02150397

 MMsINC code: MMs02877003
Type: Neutral
Formula: C14H15ClN2O5S4
SMILES:   Clc1sc(S(=O)(=O)NNC(=O)CSCCS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C14H15ClN2O5S4/c15-12-6-7-14(24-12)26(21,22)17-16-13(18)10-23-8-9-25(19,20)11-4-2-1-3-5-11/h1-7,17H,8-10H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455 g/mol  logS: -5.72746  SlogP: 1.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322415  Sterimol/B1: 3.71585  Sterimol/B2: 3.84598  Sterimol/B3: 3.94779
  Sterimol/B4: 6.48745  Sterimol/L: 21.2101 
 
 Surface and Volume Properties
  Accessible surface: 682.406  Positive charged surface: 275.019  Negative charged surface: 407.386  Volume: 351.75
  Hydrophobic surface: 463.528  Hydrophilic surface: 218.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.