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PUBCHEM-ZINC04646199

 MMsINC code: MMs03144963
Type: Neutral
Formula: C17H13ClN4S
SMILES:   Cl\C(=C\c1ccccc1)\C=N\N1C(=NNC1=S)c1ccccc1
InChI:   InChI=1/C17H13ClN4S/c18-15(11-13-7-3-1-4-8-13)12-19-22-16(20-21-17(22)23)14-9-5-2-6-10-14/h1-12H,(H,21,23)/b15-11+,19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.838 g/mol  logS: -6.40626  SlogP: 3.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163386  Sterimol/B1: 2.28979  Sterimol/B2: 5.08142  Sterimol/B3: 5.29394
  Sterimol/B4: 6.84095  Sterimol/L: 14.9069 
 
 Surface and Volume Properties
  Accessible surface: 563.488  Positive charged surface: 243.267  Negative charged surface: 320.221  Volume: 309
  Hydrophobic surface: 423.73  Hydrophilic surface: 139.758
 
 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.