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PUBCHEM-ZINC05524311

 MMsINC code: MMs03297092
Type: Neutral
Formula: C10H20OS
SMILES:   S1(=O)CC(CC1)CCCCCC
InChI:   InChI=1/C10H20OS/c1-2-3-4-5-6-10-7-8-12(11)9-10/h10H,2-9H2,1H3/t10-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -3.18144  SlogP: 2.7254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579832  Sterimol/B1: 3.04745  Sterimol/B2: 3.17047  Sterimol/B3: 3.71802
  Sterimol/B4: 3.74224  Sterimol/L: 14.6055 
 
 Surface and Volume Properties
  Accessible surface: 428.34  Positive charged surface: 341.053  Negative charged surface: 87.2873  Volume: 202.625
  Hydrophobic surface: 367.286  Hydrophilic surface: 61.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.