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OAKWOOD-ZINC04290561

 MMsINC code: MMs02551144
Type: Neutral
Formula: C9H4Cl3NOS
SMILES:   Clc1cc(Cl)c(Cl)cc1C(=O)CSC#N
InChI:   InChI=1/C9H4Cl3NOS/c10-6-2-8(12)7(11)1-5(6)9(14)3-15-4-13/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.562 g/mol  logS: -5.31787  SlogP: 4.04378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106428  Sterimol/B1: 2.37446  Sterimol/B2: 2.37465  Sterimol/B3: 4.25847
  Sterimol/B4: 6.01337  Sterimol/L: 14.2372 
 
 Surface and Volume Properties
  Accessible surface: 434.279  Positive charged surface: 122.887  Negative charged surface: 311.392  Volume: 213.75
  Hydrophobic surface: 285.082  Hydrophilic surface: 149.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.