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NCID-ZINC04429793

 MMsINC code: MMs02387747
Type: Neutral
Formula: C14H28O4S
SMILES:   S(=O)(=O)(CCCCCCCCCCC(O)=O)CCC
InChI:   InChI=1/C14H28O4S/c1-2-12-19(17,18)13-10-8-6-4-3-5-7-9-11-14(15)16/h2-13H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=-1.20859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.44 g/mol  logS: -3.28986  SlogP: 3.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147659  Sterimol/B1: 2.72825  Sterimol/B2: 3.03578  Sterimol/B3: 3.0364
  Sterimol/B4: 4.02313  Sterimol/L: 23.4941 
 
 Surface and Volume Properties
  Accessible surface: 615.433  Positive charged surface: 442.223  Negative charged surface: 173.211  Volume: 297
  Hydrophobic surface: 435.623  Hydrophilic surface: 179.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02387748
NCID-ZINC04429793