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CHEMBLOCK-ZINC00207079

 MMsINC code: MMs00502421
Type: Neutral
Formula: C7H7Cl3N2S
SMILES:   ClC(Cl)(Cl)Sc1nc(cc(n1)C)C
InChI:   InChI=1/C7H7Cl3N2S/c1-4-3-5(2)12-6(11-4)13-7(8,9)10/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.79476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.572 g/mol  logS: -5.00138  SlogP: 3.93314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635804  Sterimol/B1: 2.01125  Sterimol/B2: 3.51579  Sterimol/B3: 3.51661
  Sterimol/B4: 6.97186  Sterimol/L: 12.1608 
 
 Surface and Volume Properties
  Accessible surface: 407.807  Positive charged surface: 143.912  Negative charged surface: 263.895  Volume: 200.5
  Hydrophobic surface: 196.999  Hydrophilic surface: 210.808
 
 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.