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OAKWOOD-ZINC02528085

 MMsINC code: MMs02544378
Type: Neutral
Formula: C7HCl4NS
SMILES:   Clc1c(N=C=S)c(Cl)c(Cl)cc1Cl
InChI:   InChI=1/C7HCl4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.97 g/mol  logS: -5.50563  SlogP: 5.0345  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.55621e-07  Sterimol/B1: 2.33109  Sterimol/B2: 2.33491  Sterimol/B3: 4.43195
  Sterimol/B4: 5.91097  Sterimol/L: 11.9313 
 
 Surface and Volume Properties
  Accessible surface: 379.045  Positive charged surface: 75.5485  Negative charged surface: 303.496  Volume: 187.125
  Hydrophobic surface: 281.218  Hydrophilic surface: 97.827
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.