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ALFAAESAR-ZINC04802645

 MMsINC code: MMs00025013
Type: Neutral
Formula: C5H12S
SMILES:   SC(C(C)C)C
InChI:   InChI=1/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.63696  SlogP: 1.9607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.394685  Sterimol/B1: 2.30623  Sterimol/B2: 2.59971  Sterimol/B3: 3.68858
  Sterimol/B4: 4.54569  Sterimol/L: 8.55379 
 
 Surface and Volume Properties
  Accessible surface: 283.811  Positive charged surface: 178.497  Negative charged surface: 105.314  Volume: 119.875
  Hydrophobic surface: 178.772  Hydrophilic surface: 105.039
 
 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.