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PUBCHEM-ZINC00408468

 MMsINC code: MMs02677802
Type: Neutral
Formula: C11H11ClN4OS
SMILES:   Clc1cc(Nc2sc(C(=O)NN)c(n2)C)ccc1
InChI:   InChI=1/C11H11ClN4OS/c1-6-9(10(17)16-13)18-11(14-6)15-8-4-2-3-7(12)5-8/h2-5H,13H2,1H3,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.755 g/mol  logS: -3.90922  SlogP: 2.45202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354846  Sterimol/B1: 2.49784  Sterimol/B2: 2.9565  Sterimol/B3: 3.32159
  Sterimol/B4: 7.43744  Sterimol/L: 13.326 
 
 Surface and Volume Properties
  Accessible surface: 485.62  Positive charged surface: 253.524  Negative charged surface: 232.096  Volume: 238.5
  Hydrophobic surface: 314.216  Hydrophilic surface: 171.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.