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ACROSORGANICS-ZINC04775629

 MMsINC code: MMs00018560
Type: Neutral
Formula: C4H10S
SMILES:   SC(CC)C
InChI:   InChI=1/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.43047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.19 g/mol  logS: -1.43519  SlogP: 1.7147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173296  Sterimol/B1: 2.72375  Sterimol/B2: 2.91334  Sterimol/B3: 3.21784
  Sterimol/B4: 3.81032  Sterimol/L: 8.45483 
 
 Surface and Volume Properties
  Accessible surface: 266.997  Positive charged surface: 174.865  Negative charged surface: 92.1316  Volume: 102.25
  Hydrophobic surface: 180.215  Hydrophilic surface: 86.782
 
 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.