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PUBCHEM-ZINC00336177

 MMsINC code: MMs02657807
Type: Neutral
Formula: C7H3Cl2NOS
SMILES:   Clc1cc(N=C=S)cc(Cl)c1O
InChI:   InChI=1/C7H3Cl2NOS/c8-5-1-4(10-3-12)2-6(9)7(5)11/h1-2,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.079 g/mol  logS: -3.6751  SlogP: 3.4333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00834237  Sterimol/B1: 2.20978  Sterimol/B2: 2.45781  Sterimol/B3: 2.65145
  Sterimol/B4: 6.51475  Sterimol/L: 11.4958 
 
 Surface and Volume Properties
  Accessible surface: 365.751  Positive charged surface: 103.895  Negative charged surface: 261.856  Volume: 165.375
  Hydrophobic surface: 212.962  Hydrophilic surface: 152.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.