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ASINEX-ZINC00911179

 MMsINC code: MMs00216569
Type: Neutral
Formula: C19H11Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc3c(cc1)cccc3)cc(Cl)cc2
InChI:   InChI=1/C19H11Cl2NOS/c20-13-6-8-15-16(10-13)24-18(17(15)21)19(23)22-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0291 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: 0.00995987  Sterimol/B1: 2.58832  Sterimol/B2: 2.98822  Sterimol/B3: 4.15166
  Sterimol/B4: 4.71492  Sterimol/L: 19.4136 
 
 Surface and Volume Properties
  Accessible surface: 579.677  Positive charged surface: 219.414  Negative charged surface: 343.657  Volume: 317.375
  Hydrophobic surface: 547.231  Hydrophilic surface: 32.446
 
 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.