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PUBCHEM-ZINC05684481

 MMsINC code: MMs03346841
Type: Neutral
Formula: C11H9ClN2O2S2
SMILES:   Clc1sc(cc1)\C=N\NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H9ClN2O2S2/c12-11-7-6-9(17-11)8-13-14-18(15,16)10-4-2-1-3-5-10/h1-8,14H/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.79 g/mol  logS: -4.36486  SlogP: 2.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942737  Sterimol/B1: 2.93423  Sterimol/B2: 3.19907  Sterimol/B3: 4.87903
  Sterimol/B4: 6.66499  Sterimol/L: 13.3999 
 
 Surface and Volume Properties
  Accessible surface: 498.307  Positive charged surface: 197.901  Negative charged surface: 300.405  Volume: 243
  Hydrophobic surface: 386.663  Hydrophilic surface: 111.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.