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OTAVA-ZINC02018553

 MMsINC code: MMs02579602
Type: Ionized
Formula: C9H11O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)C(C)C
InChI:   InChI=1/C9H12O3S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -3.01083  SlogP: 1.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133035  Sterimol/B1: 2.38305  Sterimol/B2: 3.48425  Sterimol/B3: 4.02467
  Sterimol/B4: 4.91394  Sterimol/L: 11.5414 
 
 Surface and Volume Properties
  Accessible surface: 384.485  Positive charged surface: 182.254  Negative charged surface: 202.23  Volume: 179.75
  Hydrophobic surface: 232.921  Hydrophilic surface: 151.564
 
 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:


MMs02579601
OTAVA-ZINC02018553