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NCID-ZINC01672567

 MMsINC code: MMs02308596
Type: Neutral
Formula: C5H4Cl2N2OS
SMILES:   ClC(Cl)C(=O)Nc1sccn1
InChI:   InChI=1/C5H4Cl2N2OS/c6-3(7)4(10)9-5-8-1-2-11-5/h1-3H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.072 g/mol  logS: -2.46963  SlogP: 2.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026565  Sterimol/B1: 2.61742  Sterimol/B2: 2.82486  Sterimol/B3: 3.19641
  Sterimol/B4: 4.61953  Sterimol/L: 11.6927 
 
 Surface and Volume Properties
  Accessible surface: 359.127  Positive charged surface: 129.098  Negative charged surface: 230.029  Volume: 154.125
  Hydrophobic surface: 167.215  Hydrophilic surface: 191.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.