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ASINEX-ZINC00044585

 MMsINC code: MMs00063657
Type: Neutral
Formula: C19H12ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C19H12ClNOS/c20-17-14-9-3-4-11-16(14)23-18(17)19(22)21-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.83 g/mol  logS: -7.62039  SlogP: 5.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00903368  Sterimol/B1: 2.61726  Sterimol/B2: 2.99333  Sterimol/B3: 3.06849
  Sterimol/B4: 6.9243  Sterimol/L: 16.8929 
 
 Surface and Volume Properties
  Accessible surface: 540.203  Positive charged surface: 231.232  Negative charged surface: 294.058  Volume: 301.375
  Hydrophobic surface: 516.81  Hydrophilic surface: 23.393
 
 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.