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MAYBRIDGE-ZINC00078896

 MMsINC code: MMs02128574
Type: Neutral
Formula: C15H10Cl2N2OS
SMILES:   Clc1cc(ccc1Cl)CC1=CC(=NNC1=O)c1sccc1
InChI:   InChI=1/C15H10Cl2N2OS/c16-11-4-3-9(7-12(11)17)6-10-8-13(18-19-15(10)20)14-2-1-5-21-14/h1-5,7-8H,6H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.23 g/mol  logS: -5.83792  SlogP: 4.05787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897827  Sterimol/B1: 3.50272  Sterimol/B2: 4.47971  Sterimol/B3: 5.07759
  Sterimol/B4: 5.50709  Sterimol/L: 15.1592 
 
 Surface and Volume Properties
  Accessible surface: 528.335  Positive charged surface: 201.357  Negative charged surface: 326.978  Volume: 279
  Hydrophobic surface: 441.156  Hydrophilic surface: 87.179
 
 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.