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NCID-ZINC01635599

 MMsINC code: MMs02279327
Type: Neutral
Formula: C5H12S
SMILES:   S(C(C)C)CC
InChI:   InChI=1/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.07946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.56405  SlogP: 2.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104477  Sterimol/B1: 2.57076  Sterimol/B2: 3.11139  Sterimol/B3: 3.1623
  Sterimol/B4: 3.69643  Sterimol/L: 10.0569 
 
 Surface and Volume Properties
  Accessible surface: 300.902  Positive charged surface: 209.452  Negative charged surface: 91.4506  Volume: 122.125
  Hydrophobic surface: 209.452  Hydrophilic surface: 91.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.