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SIAL-ZINC03075313

 MMsINC code: MMs03914891
Type: Neutral
Formula: C10H20OS2
SMILES:   S(C(=S)OC(CCCCCC)C)C
InChI:   InChI=1/C10H20OS2/c1-4-5-6-7-8-9(2)11-10(12)13-3/h9H,4-8H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.401 g/mol  logS: -5.2169  SlogP: 4.0098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446826  Sterimol/B1: 3.53565  Sterimol/B2: 3.5572  Sterimol/B3: 3.56563
  Sterimol/B4: 6.21417  Sterimol/L: 15.007 
 
 Surface and Volume Properties
  Accessible surface: 481.793  Positive charged surface: 301.95  Negative charged surface: 179.843  Volume: 232.375
  Hydrophobic surface: 339.813  Hydrophilic surface: 141.98
 
 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.