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ASINEX-ZINC00240875

 MMsINC code: MMs00097152
Type: Neutral
Formula: C11H7Cl2NOS
SMILES:   Clc1cc(Cl)ccc1NC(=O)c1sccc1
InChI:   InChI=1/C11H7Cl2NOS/c12-7-3-4-9(8(13)6-7)14-11(15)10-2-1-5-16-10/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.155 g/mol  logS: -4.63012  SlogP: 4.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134549  Sterimol/B1: 2.24525  Sterimol/B2: 2.88887  Sterimol/B3: 3.35829
  Sterimol/B4: 5.34432  Sterimol/L: 14.8126 
 
 Surface and Volume Properties
  Accessible surface: 441.525  Positive charged surface: 141.429  Negative charged surface: 300.096  Volume: 220.875
  Hydrophobic surface: 407.625  Hydrophilic surface: 33.9
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.