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IFLAB-ZINC00332907

 MMsINC code: MMs01978197
Type: Neutral
Formula: C5H5ClN2S
SMILES:   ClCSc1ncccn1
InChI:   InChI=1/C5H5ClN2S/c6-4-9-5-7-2-1-3-8-5/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.74421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.628 g/mol  logS: -2.38166  SlogP: 1.765  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442605  Sterimol/B1: 2.3483  Sterimol/B2: 3.32347  Sterimol/B3: 3.53422
  Sterimol/B4: 4.12152  Sterimol/L: 10.0063 
 
 Surface and Volume Properties
  Accessible surface: 313.09  Positive charged surface: 172.648  Negative charged surface: 140.442  Volume: 134
  Hydrophobic surface: 171.914  Hydrophilic surface: 141.176
 
 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.