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OTAVA-ZINC02018553

 MMsINC code: MMs02579601
Type: Neutral
Formula: C9H12O3S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.93931  SlogP: 1.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119326  Sterimol/B1: 2.36878  Sterimol/B2: 3.42082  Sterimol/B3: 4.03238
  Sterimol/B4: 4.86533  Sterimol/L: 12.0104 
 
 Surface and Volume Properties
  Accessible surface: 385.654  Positive charged surface: 201.041  Negative charged surface: 184.613  Volume: 179.125
  Hydrophobic surface: 225.212  Hydrophilic surface: 160.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02579602
OTAVA-ZINC02018553