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PUBCHEM-ZINC01707870

 MMsINC code: MMs02819014
Type: Neutral
Formula: C15H11Cl2N5S
SMILES:   Clc1cc(Cl)ccc1\C=N\NC(=S)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C15H11Cl2N5S/c16-11-3-1-9(13(17)5-11)7-19-22-15(23)20-12-4-2-10-8-18-21-14(10)6-12/h1-8H,(H,18,21)(H2,20,22,23)/b19-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.26 g/mol  logS: -6.2217  SlogP: 4.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194352  Sterimol/B1: 2.25712  Sterimol/B2: 3.36196  Sterimol/B3: 3.72434
  Sterimol/B4: 6.36174  Sterimol/L: 18.0363 
 
 Surface and Volume Properties
  Accessible surface: 570.502  Positive charged surface: 265.737  Negative charged surface: 298.626  Volume: 304
  Hydrophobic surface: 399.717  Hydrophilic surface: 170.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.