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ACROSORGANICS-ZINC03633221

 MMsINC code: MMs00015040
Type: Neutral
Formula: C5H11NS2
SMILES:   SC(=S)N(CC)CC
InChI:   InChI=1/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.282 g/mol  logS: -2.82786  SlogP: 1.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212554  Sterimol/B1: 2.13859  Sterimol/B2: 2.92201  Sterimol/B3: 3.27012
  Sterimol/B4: 6.08658  Sterimol/L: 8.90462 
 
 Surface and Volume Properties
  Accessible surface: 325.455  Positive charged surface: 182.298  Negative charged surface: 143.158  Volume: 146.25
  Hydrophobic surface: 178.33  Hydrophilic surface: 147.125
 
 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.