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PUBCHEM-ZINC05832031

 MMsINC code: MMs03406041
Type: Ionized
Formula: C14H15O3S-
SMILES:   S(=O)(=O)([O-])c1c2c(cccc2)c(cc1)CCCC
InChI:   InChI=1/C14H16O3S/c1-2-3-6-11-9-10-14(18(15,16)17)13-8-5-4-7-12(11)13/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -5.40393  SlogP: 3.08647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725039  Sterimol/B1: 2.66013  Sterimol/B2: 4.22363  Sterimol/B3: 4.72207
  Sterimol/B4: 5.42057  Sterimol/L: 14.217 
 
 Surface and Volume Properties
  Accessible surface: 473.216  Positive charged surface: 234.812  Negative charged surface: 229.537  Volume: 244.25
  Hydrophobic surface: 345.101  Hydrophilic surface: 128.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03406040
PUBCHEM-ZINC05832031