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NCID-ZINC01618026

 MMsINC code: MMs02266975
Type: Neutral
Formula: C10H12OS
SMILES:   S(C1OCCC1)c1ccccc1
InChI:   InChI=1/C10H12OS/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-3,5-6,10H,4,7-8H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -2.98203  SlogP: 2.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489088  Sterimol/B1: 3.01029  Sterimol/B2: 3.10454  Sterimol/B3: 3.18022
  Sterimol/B4: 4.61419  Sterimol/L: 12.1286 
 
 Surface and Volume Properties
  Accessible surface: 381.961  Positive charged surface: 234.189  Negative charged surface: 147.771  Volume: 181.5
  Hydrophobic surface: 341.622  Hydrophilic surface: 40.339
 
 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.