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NCID-ZINC01869773

 MMsINC code: MMs02375821
Type: Neutral
Formula: C12H14O3S
SMILES:   S1C2CC(OC(=O)c3occc3)CC1CC2
InChI:   InChI=1/C12H14O3S/c13-12(11-2-1-5-14-11)15-8-6-9-3-4-10(7-8)16-9/h1-2,5,8-10H,3-4,6-7H2/t8-,9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -3.61482  SlogP: 2.863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101264  Sterimol/B1: 3.12158  Sterimol/B2: 3.17076  Sterimol/B3: 3.94677
  Sterimol/B4: 4.02531  Sterimol/L: 13.4764 
 
 Surface and Volume Properties
  Accessible surface: 432.568  Positive charged surface: 249.034  Negative charged surface: 183.534  Volume: 216.625
  Hydrophobic surface: 346.336  Hydrophilic surface: 86.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.