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NCID-ZINC01725574

 MMsINC code: MMs02349406
Type: Neutral
Formula: C10H12O2S
SMILES:   S(=O)(=O)(C1CCC1)c1ccccc1
InChI:   InChI=1/C10H12O2S/c11-13(12,10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.27972  SlogP: 2.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119809  Sterimol/B1: 2.80125  Sterimol/B2: 3.47032  Sterimol/B3: 4.23931
  Sterimol/B4: 4.46263  Sterimol/L: 11.7885 
 
 Surface and Volume Properties
  Accessible surface: 382.845  Positive charged surface: 93.7123  Negative charged surface: 136.444  Volume: 183.375
  Hydrophobic surface: 328.903  Hydrophilic surface: 53.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.