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CHEMBLOCK-ZINC00141077

 MMsINC code: MMs00501632
Type: Neutral
Formula: C7H6Cl2N2OS
SMILES:   ClC(Cl)=Cc1nc(sc1)NC(=O)C
InChI:   InChI=1/C7H6Cl2N2OS/c1-4(12)10-7-11-5(3-13-7)2-6(8)9/h2-3H,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.11 g/mol  logS: -3.35007  SlogP: 2.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0090167  Sterimol/B1: 2.17929  Sterimol/B2: 2.51216  Sterimol/B3: 4.0098
  Sterimol/B4: 4.65259  Sterimol/L: 13.4358 
 
 Surface and Volume Properties
  Accessible surface: 400.872  Positive charged surface: 152.476  Negative charged surface: 248.396  Volume: 184
  Hydrophobic surface: 325.457  Hydrophilic surface: 75.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.