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NCID-ZINC04429798

 MMsINC code: MMs02387751
Type: Neutral
Formula: C17H34O4S
SMILES:   S(=O)(=O)(CCCCCCCCCCC(O)=O)CCCCCC
InChI:   InChI=1/C17H34O4S/c1-2-3-4-12-15-22(20,21)16-13-10-8-6-5-7-9-11-14-17(18)19/h2-16H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=-1.23083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.521 g/mol  logS: -4.83552  SlogP: 4.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105298  Sterimol/B1: 3.03512  Sterimol/B2: 3.03603  Sterimol/B3: 3.43624
  Sterimol/B4: 3.48131  Sterimol/L: 27.1784 
 
 Surface and Volume Properties
  Accessible surface: 707.191  Positive charged surface: 513.845  Negative charged surface: 193.346  Volume: 349.5
  Hydrophobic surface: 524.988  Hydrophilic surface: 182.203
 
 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: 0
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Ions/Tautomers related molecules


MMs02387752
NCID-ZINC04429798