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NCID-ZINC01681761

 MMsINC code: MMs02315617
Type: Ionized
Formula: C13H17O4S-
SMILES:   S(=O)(=O)([O-])C(C1(O)CCCCC1)c1ccccc1
InChI:   InChI=1/C13H18O4S/c14-13(9-5-2-6-10-13)12(18(15,16)17)11-7-3-1-4-8-11/h1,3-4,7-8,12,14H,2,5-6,9-10H2,(H,15,16,17)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.341 g/mol  logS: -2.71911  SlogP: 2.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184013  Sterimol/B1: 3.37562  Sterimol/B2: 3.57275  Sterimol/B3: 4.038
  Sterimol/B4: 6.27416  Sterimol/L: 12.3888 
 
 Surface and Volume Properties
  Accessible surface: 444.578  Positive charged surface: 259.159  Negative charged surface: 185.419  Volume: 240.875
  Hydrophobic surface: 342.906  Hydrophilic surface: 101.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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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Parent related molecule:


MMs02315616
NCID-ZINC01681761