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ACROSORGANICS-ZINC01699899

 MMsINC code: MMs00011330
Type: Neutral
Formula: C12H26S
SMILES:   S(CCCCCC)CCCCCC
InChI:   InChI=1/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.71644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.406 g/mol  logS: -4.7317  SlogP: 4.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179101  Sterimol/B1: 2.37509  Sterimol/B2: 2.37593  Sterimol/B3: 2.78432
  Sterimol/B4: 2.92523  Sterimol/L: 20.0875 
 
 Surface and Volume Properties
  Accessible surface: 526.423  Positive charged surface: 412.424  Negative charged surface: 113.999  Volume: 246.75
  Hydrophobic surface: 449.051  Hydrophilic surface: 77.372
 
 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.