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NCID-ZINC01602558

 MMsINC code: MMs02255393
Type: Neutral
Formula: C13H24O3S
SMILES:   S(C(=O)C)CCCCCCCCCCC(O)=O
InChI:   InChI=1/C13H24O3S/c1-12(14)17-11-9-7-5-3-2-4-6-8-10-13(15)16/h2-11H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=-0.579118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.398 g/mol  logS: -4.03626  SlogP: 3.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147398  Sterimol/B1: 2.37506  Sterimol/B2: 2.37556  Sterimol/B3: 2.95648
  Sterimol/B4: 3.40283  Sterimol/L: 22.02 
 
 Surface and Volume Properties
  Accessible surface: 568.607  Positive charged surface: 395.735  Negative charged surface: 172.872  Volume: 269.5
  Hydrophobic surface: 399.837  Hydrophilic surface: 168.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02255394
NCID-ZINC01602558