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ACROSORGANICS-ZINC03860664

MMsINC code: MMs00015513

Type: Neutral
Formula: C5H12S
SMILES:   SCCCCC
InChI:   InChI=1/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.901717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -2.13842  SlogP: 2.1064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0814567  Sterimol/B1: 2.17154  Sterimol/B2: 2.37489  Sterimol/B3: 2.37584
  Sterimol/B4: 3.15814  Sterimol/L: 11.1577 
 
 Surface and Volume Properties
  Accessible surface: 306.376  Positive charged surface: 215.021  Negative charged surface: 91.3547  Volume: 120
  Hydrophobic surface: 228.286  Hydrophilic surface: 78.09
 
 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.