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PUBCHEM-ZINC02039628

 MMsINC code: MMs02862602
Type: Ionized
Formula: C16H19O3S-
SMILES:   S(=O)(=O)([O-])c1cc(c2c(cc(cc2)C(C)C)c1)C(C)C
InChI:   InChI=1/C16H20O3S/c1-10(2)12-5-6-15-13(7-12)8-14(20(17,18)19)9-16(15)11(3)4/h5-11H,1-4H3,(H,17,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -6.39307  SlogP: 3.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925296  Sterimol/B1: 2.39417  Sterimol/B2: 4.46782  Sterimol/B3: 4.90069
  Sterimol/B4: 6.64445  Sterimol/L: 13.2936 
 
 Surface and Volume Properties
  Accessible surface: 526.272  Positive charged surface: 277.402  Negative charged surface: 238.878  Volume: 280.875
  Hydrophobic surface: 338.857  Hydrophilic surface: 187.415
 
 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:


MMs02862601
PUBCHEM-ZINC02039628