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IBS-ZINC01038095

 MMsINC code: MMs01760521
Type: Neutral
Formula: C6H11NS2
SMILES:   SC(=S)N1CCCCC1
InChI:   InChI=1/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.293 g/mol  logS: -2.92759  SlogP: 1.687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167523  Sterimol/B1: 2.88053  Sterimol/B2: 3.13068  Sterimol/B3: 3.57629
  Sterimol/B4: 4.46658  Sterimol/L: 10.0143 
 
 Surface and Volume Properties
  Accessible surface: 336.209  Positive charged surface: 200.291  Negative charged surface: 135.917  Volume: 153.25
  Hydrophobic surface: 218.604  Hydrophilic surface: 117.605
 
 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.