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NCID-ZINC01675689

 MMsINC code: MMs02311002
Type: Neutral
Formula: C10H14O2S
SMILES:   S(=O)(=O)(CCCC)c1ccccc1
InChI:   InChI=1/C10H14O2S/c1-2-3-9-13(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

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Potential Energy
Epot(MMFF94)=24.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.286 g/mol  logS: -2.56977  SlogP: 2.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771292  Sterimol/B1: 2.61447  Sterimol/B2: 3.61792  Sterimol/B3: 3.61953
  Sterimol/B4: 4.05483  Sterimol/L: 13.7437 
 
 Surface and Volume Properties
  Accessible surface: 402.97  Positive charged surface: 236.231  Negative charged surface: 166.739  Volume: 193.375
  Hydrophobic surface: 323.671  Hydrophilic surface: 79.299
 
 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.