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ASINEX-ZINC04832752

 MMsINC code: MMs00375727
Type: Neutral
Formula: C19H11Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c3c(ccc1)cccc3)cc(Cl)cc2
InChI:   InChI=1/C19H11Cl2NOS/c20-12-8-9-14-16(10-12)24-18(17(14)21)19(23)22-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.275 g/mol  logS: -8.35468  SlogP: 6.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00909249  Sterimol/B1: 2.61261  Sterimol/B2: 2.98398  Sterimol/B3: 3.05761
  Sterimol/B4: 6.93298  Sterimol/L: 17.7027 
 
 Surface and Volume Properties
  Accessible surface: 565.038  Positive charged surface: 209.009  Negative charged surface: 341.116  Volume: 317.25
  Hydrophobic surface: 541.646  Hydrophilic surface: 23.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.