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NCID-ZINC01557885

 MMsINC code: MMs02220967
Type: Neutral
Formula: C9H12OS
SMILES:   S(OC(C)C)c1ccccc1
InChI:   InChI=1/C9H12OS/c1-8(2)10-11-9-6-4-3-5-7-9/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -3.31526  SlogP: 3.1187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550283  Sterimol/B1: 2.40685  Sterimol/B2: 3.2094  Sterimol/B3: 3.39137
  Sterimol/B4: 4.87852  Sterimol/L: 12.2039 
 
 Surface and Volume Properties
  Accessible surface: 390.177  Positive charged surface: 227.23  Negative charged surface: 162.947  Volume: 174
  Hydrophobic surface: 341.194  Hydrophilic surface: 48.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.