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NCID-ZINC00396903

 MMsINC code: MMs02215597
Type: Neutral
Formula: C9H10OS
SMILES:   S1CCOC1c1ccccc1
InChI:   InChI=1/C9H10OS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -2.52253  SlogP: 2.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563535  Sterimol/B1: 2.94262  Sterimol/B2: 3.37546  Sterimol/B3: 3.51032
  Sterimol/B4: 4.19117  Sterimol/L: 11.1898 
 
 Surface and Volume Properties
  Accessible surface: 355.146  Positive charged surface: 218.265  Negative charged surface: 136.881  Volume: 163.125
  Hydrophobic surface: 305.144  Hydrophilic surface: 50.002
 
 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.