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PUBCHEM-ZINC02544824

 MMsINC code: MMs02898475
Type: Neutral
Formula: C16H13ClN4OS
SMILES:   Clc1ccc(SCC(=O)Nc2ccc(-n3ncnc3)cc2)cc1
InChI:   InChI=1/C16H13ClN4OS/c17-12-1-7-15(8-2-12)23-9-16(22)20-13-3-5-14(6-4-13)21-11-18-10-19-21/h1-8,10-11H,9H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.826 g/mol  logS: -5.45337  SlogP: 3.6515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00837706  Sterimol/B1: 2.097  Sterimol/B2: 3.122  Sterimol/B3: 3.39409
  Sterimol/B4: 4.71376  Sterimol/L: 20.8639 
 
 Surface and Volume Properties
  Accessible surface: 585.638  Positive charged surface: 296.355  Negative charged surface: 289.283  Volume: 304.125
  Hydrophobic surface: 437.954  Hydrophilic surface: 147.684
 
 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.