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NCID-ZINC01640351

 MMsINC code: MMs02282397
Type: Neutral
Formula: C14H20O3S
SMILES:   S(OC1CC(CCC1)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H20O3S/c1-11-6-8-14(9-7-11)18(15,16)17-13-5-3-4-12(2)10-13/h6-9,12-13H,3-5,10H2,1-2H3/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -4.24041  SlogP: 3.27902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124172  Sterimol/B1: 2.74549  Sterimol/B2: 3.43876  Sterimol/B3: 4.01871
  Sterimol/B4: 6.03088  Sterimol/L: 14.3326 
 
 Surface and Volume Properties
  Accessible surface: 479.331  Positive charged surface: 297.799  Negative charged surface: 181.532  Volume: 256
  Hydrophobic surface: 392.252  Hydrophilic surface: 87.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.