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NCID-ZINC05552384

 MMsINC code: MMs02474601
Type: Neutral
Formula: C7H15O3S+
SMILES:   [S+](CCC(OC)C(O)=O)(C)C
InChI:   InChI=1/C7H14O3S/c1-10-6(7(8)9)4-5-11(2)3/h6H,4-5H2,1-3H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.26 g/mol  logS: -0.79229  SlogP: 0.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690795  Sterimol/B1: 2.38892  Sterimol/B2: 2.56879  Sterimol/B3: 3.32483
  Sterimol/B4: 6.29594  Sterimol/L: 11.3311 
 
 Surface and Volume Properties
  Accessible surface: 392.89  Positive charged surface: 293.243  Negative charged surface: 99.6468  Volume: 176.875
  Hydrophobic surface: 237.263  Hydrophilic surface: 155.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02474602
NCID-ZINC05552384