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ALFAAESAR-ZINC01532583

 MMsINC code: MMs00021271
Type: Neutral
Formula: C8H15NOS2
SMILES:   S1SCCC1CCCCC(=O)N
InChI:   InChI=1/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.346 g/mol  logS: -2.80262  SlogP: 2.1858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436914  Sterimol/B1: 2.54485  Sterimol/B2: 2.75071  Sterimol/B3: 3.40273
  Sterimol/B4: 4.5783  Sterimol/L: 14.317 
 
 Surface and Volume Properties
  Accessible surface: 418.029  Positive charged surface: 272.344  Negative charged surface: 145.684  Volume: 195.5
  Hydrophobic surface: 220.371  Hydrophilic surface: 197.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.