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NCID-ZINC00441661

 MMsINC code: MMs02217086
Type: Neutral
Formula: C12H11ClN2O2S2
SMILES:   Clc1sc(cc1)\C=N\NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H11ClN2O2S2/c1-9-2-5-11(6-3-9)19(16,17)15-14-8-10-4-7-12(13)18-10/h2-8,15H,1H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.817 g/mol  logS: -4.83878  SlogP: 3.02232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903055  Sterimol/B1: 2.69008  Sterimol/B2: 3.39357  Sterimol/B3: 4.67548
  Sterimol/B4: 7.73441  Sterimol/L: 14.3011 
 
 Surface and Volume Properties
  Accessible surface: 523.304  Positive charged surface: 222.071  Negative charged surface: 301.233  Volume: 259.875
  Hydrophobic surface: 413.756  Hydrophilic surface: 109.548
 
 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.