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PUBCHEM-ZINC00319449

 MMsINC code: MMs02653043
Type: Neutral
Formula: C15H12ClN3S
SMILES:   Clc1ccc(cc1)C=1N(Nc2ccccc2)C(=S)NC=1
InChI:   InChI=1/C15H12ClN3S/c16-12-8-6-11(7-9-12)14-10-17-15(20)19(14)18-13-4-2-1-3-5-13/h1-10,18H,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.801 g/mol  logS: -5.22528  SlogP: 3.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129128  Sterimol/B1: 2.91814  Sterimol/B2: 4.5966  Sterimol/B3: 4.63607
  Sterimol/B4: 6.81603  Sterimol/L: 12.8361 
 
 Surface and Volume Properties
  Accessible surface: 511.049  Positive charged surface: 216.306  Negative charged surface: 294.743  Volume: 273.125
  Hydrophobic surface: 397.745  Hydrophilic surface: 113.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.