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ENAMINE-ZINC02582030

 MMsINC code: MMs01252095
Type: Neutral
Formula: C6H5NS2
SMILES:   s1cccc1CN=C=S
InChI:   InChI=1/C6H5NS2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: -2.31918  SlogP: 2.6173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07125  Sterimol/B1: 2.73317  Sterimol/B2: 3.09473  Sterimol/B3: 3.16781
  Sterimol/B4: 3.938  Sterimol/L: 11.364 
 
 Surface and Volume Properties
  Accessible surface: 335.174  Positive charged surface: 131.232  Negative charged surface: 203.942  Volume: 138.375
  Hydrophobic surface: 204.203  Hydrophilic surface: 130.971
 
 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.