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ASINEX-ZINC00752159

 MMsINC code: MMs00156464
Type: Neutral
Formula: C16H11Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1NC(=O)Nc1scc(n1)-c1ccccc1
InChI:   InChI=1/C16H11Cl2N3OS/c17-11-6-7-13(12(18)8-11)19-15(22)21-16-20-14(9-23-16)10-4-2-1-3-5-10/h1-9H,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.256 g/mol  logS: -6.58718  SlogP: 5.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00724809  Sterimol/B1: 2.66509  Sterimol/B2: 2.90442  Sterimol/B3: 4.43365
  Sterimol/B4: 4.59903  Sterimol/L: 19.7263 
 
 Surface and Volume Properties
  Accessible surface: 586.043  Positive charged surface: 242.143  Negative charged surface: 343.9  Volume: 303.875
  Hydrophobic surface: 511.008  Hydrophilic surface: 75.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.