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ALFAAESAR-ZINC02390079

 MMsINC code: MMs00023141
Type: Neutral
Formula: C7H3Cl2NS
SMILES:   Clc1cccc(Cl)c1N=C=S
InChI:   InChI=1/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.08 g/mol  logS: -4.03705  SlogP: 3.7277  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.44709e-07  Sterimol/B1: 2.33114  Sterimol/B2: 2.33486  Sterimol/B3: 3.27772
  Sterimol/B4: 5.85583  Sterimol/L: 10.7369 
 
 Surface and Volume Properties
  Accessible surface: 338.676  Positive charged surface: 106.043  Negative charged surface: 232.633  Volume: 156.625
  Hydrophobic surface: 240.85  Hydrophilic surface: 97.826
 
 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.