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NCID-ZINC05647982

 MMsINC code: MMs02482706
Type: Neutral
Formula: C9H12OS
SMILES:   S(=O)(C(C)C)c1ccccc1
InChI:   InChI=1/C9H12OS/c1-8(2)11(10)9-6-4-3-5-7-9/h3-8H,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -2.32947  SlogP: 2.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101004  Sterimol/B1: 3.1132  Sterimol/B2: 3.19765  Sterimol/B3: 3.51576
  Sterimol/B4: 3.92927  Sterimol/L: 11.2943 
 
 Surface and Volume Properties
  Accessible surface: 360.196  Positive charged surface: 216.345  Negative charged surface: 143.851  Volume: 168.75
  Hydrophobic surface: 279.4  Hydrophilic surface: 80.796
 
 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.