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ASINEX-ZINC00853529

 MMsINC code: MMs00194024
Type: Neutral
Formula: C18H10Cl2N2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc3c(nc1)cccc3)cc(Cl)cc2
InChI:   InChI=1/C18H10Cl2N2OS/c19-11-5-6-13-15(8-11)24-17(16(13)20)18(23)22-12-7-10-3-1-2-4-14(10)21-9-12/h1-9H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.263 g/mol  logS: -7.06534  SlogP: 6.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108713  Sterimol/B1: 2.27709  Sterimol/B2: 2.93576  Sterimol/B3: 3.50458
  Sterimol/B4: 6.00036  Sterimol/L: 19.3917 
 
 Surface and Volume Properties
  Accessible surface: 566.712  Positive charged surface: 238.093  Negative charged surface: 319.427  Volume: 312.25
  Hydrophobic surface: 512.925  Hydrophilic surface: 53.787
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.