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CHEMSTAR-ZINC03163029

 MMsINC code: MMs01085108
Type: Neutral
Formula: C10H14O2S
SMILES:   S(CCCCO)c1ccc(O)cc1
InChI:   InChI=1/C10H14O2S/c11-7-1-2-8-13-10-5-3-9(12)4-6-10/h3-6,11-12H,1-2,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.286 g/mol  logS: -2.24533  SlogP: 2.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188191  Sterimol/B1: 2.35469  Sterimol/B2: 2.49937  Sterimol/B3: 3.18985
  Sterimol/B4: 4.70292  Sterimol/L: 15.1966 
 
 Surface and Volume Properties
  Accessible surface: 423.123  Positive charged surface: 275.23  Negative charged surface: 147.892  Volume: 196.5
  Hydrophobic surface: 284.468  Hydrophilic surface: 138.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.