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NCID-ZINC01680948

 MMsINC code: MMs02314938
Type: Neutral
Formula: C14H20O3S
SMILES:   S(OC1CCC(CC1)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H20O3S/c1-11-3-7-13(8-4-11)17-18(15,16)14-9-5-12(2)6-10-14/h5-6,9-11,13H,3-4,7-8H2,1-2H3/t11-,13-

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Potential Energy
Epot(MMFF94)=49.1985 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: 0.0869108  Sterimol/B1: 2.60703  Sterimol/B2: 3.00481  Sterimol/B3: 3.82527
  Sterimol/B4: 7.4249  Sterimol/L: 13.7436 
 
 Surface and Volume Properties
  Accessible surface: 484.815  Positive charged surface: 296.778  Negative charged surface: 188.037  Volume: 256.875
  Hydrophobic surface: 392.2  Hydrophilic surface: 92.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.