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PUBCHEM-ZINC05789101

 MMsINC code: MMs03385474
Type: Neutral
Formula: C14H13Cl2N3S
SMILES:   ClC(Cl)=C\C=C(/CS\C(=N/c1ccccc1)\NC#N)\C
InChI:   InChI=1/C14H13Cl2N3S/c1-11(7-8-13(15)16)9-20-14(18-10-17)19-12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,18,19)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.251 g/mol  logS: -5.84357  SlogP: 4.85218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10747  Sterimol/B1: 2.13573  Sterimol/B2: 3.83866  Sterimol/B3: 6.09137
  Sterimol/B4: 6.77585  Sterimol/L: 17.5969 
 
 Surface and Volume Properties
  Accessible surface: 571.761  Positive charged surface: 241.233  Negative charged surface: 330.528  Volume: 292.75
  Hydrophobic surface: 441.153  Hydrophilic surface: 130.608
 
 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.