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ACROSORGANICS-ZINC03861377

 MMsINC code: MMs00015879
Type: Neutral
Formula: C5H12S
SMILES:   SCC(CC)C
InChI:   InChI=1/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.82497  SlogP: 1.9623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156271  Sterimol/B1: 2.67153  Sterimol/B2: 3.09768  Sterimol/B3: 3.1004
  Sterimol/B4: 3.70986  Sterimol/L: 9.88713 
 
 Surface and Volume Properties
  Accessible surface: 293.754  Positive charged surface: 198.544  Negative charged surface: 95.21  Volume: 120.5
  Hydrophobic surface: 204.17  Hydrophilic surface: 89.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.