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ENAMINE-ZINC03246019

 MMsINC code: MMs01327685
Type: Neutral
Formula: C6H7NS2
SMILES:   S(C(=S)n1cccc1)C
InChI:   InChI=1/C6H7NS2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: -2.41054  SlogP: 1.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027363  Sterimol/B1: 2.56793  Sterimol/B2: 3.34704  Sterimol/B3: 3.36303
  Sterimol/B4: 4.20012  Sterimol/L: 10.8799 
 
 Surface and Volume Properties
  Accessible surface: 326.363  Positive charged surface: 134.552  Negative charged surface: 191.811  Volume: 145.625
  Hydrophobic surface: 197.8  Hydrophilic surface: 128.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.