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NCID-ZINC01641889

 MMsINC code: MMs02283914
Type: Neutral
Formula: C13H26O2S
SMILES:   S(CCCCCCCCCCC(O)=O)CC
InChI:   InChI=1/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=0.877799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.415 g/mol  logS: -3.9688  SlogP: 4.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152582  Sterimol/B1: 2.37494  Sterimol/B2: 2.37607  Sterimol/B3: 2.64007
  Sterimol/B4: 3.60422  Sterimol/L: 22.2336 
 
 Surface and Volume Properties
  Accessible surface: 563.486  Positive charged surface: 429.246  Negative charged surface: 134.24  Volume: 267.5
  Hydrophobic surface: 409.844  Hydrophilic surface: 153.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02283915
NCID-ZINC01641889