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NCID-ZINC01727343

 MMsINC code: MMs02350934
Type: Ionized
Formula: C14H21O3S-
SMILES:   S(=O)(=O)([O-])c1c(CC)c(CC)c(cc1CC)CC
InChI:   InChI=1/C14H22O3S/c1-5-10-9-11(6-2)14(18(15,16)17)13(8-4)12(10)7-3/h9H,5-8H2,1-4H3,(H,15,16,17)/p-1

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Potential Energy
Epot(MMFF94)=56.2655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.385 g/mol  logS: -4.83613  SlogP: 2.84018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224045  Sterimol/B1: 2.23807  Sterimol/B2: 2.34326  Sterimol/B3: 5.16296
  Sterimol/B4: 8.41528  Sterimol/L: 11.7768 
 
 Surface and Volume Properties
  Accessible surface: 480.887  Positive charged surface: 287.452  Negative charged surface: 193.435  Volume: 264.375
  Hydrophobic surface: 320.149  Hydrophilic surface: 160.738
 
 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:


MMs02350933
NCID-ZINC01727343