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NCID-ZINC01596218

 MMsINC code: MMs02250314
Type: Neutral
Formula: C12H14O2S
SMILES:   S1CCCC(OC(=O)C)c2c1cccc2
InChI:   InChI=1/C12H14O2S/c1-9(13)14-11-6-4-8-15-12-7-3-2-5-10(11)12/h2-3,5,7,11H,4,6,8H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -3.34775  SlogP: 3.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140656  Sterimol/B1: 3.45157  Sterimol/B2: 3.50177  Sterimol/B3: 4.53756
  Sterimol/B4: 5.7489  Sterimol/L: 11.1179 
 
 Surface and Volume Properties
  Accessible surface: 420.012  Positive charged surface: 254.689  Negative charged surface: 165.323  Volume: 213.375
  Hydrophobic surface: 348.951  Hydrophilic surface: 71.061
 
 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.