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NCID-ZINC01692502

 MMsINC code: MMs02324194
Type: Ionized
Formula: C9H11O3S-
SMILES:   S(=O)(=O)([O-])c1cc(C)c(C)c(c1)C
InChI:   InChI=1/C9H12O3S/c1-6-4-9(13(10,11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -2.92823  SlogP: 1.51596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680154  Sterimol/B1: 2.30646  Sterimol/B2: 2.51834  Sterimol/B3: 3.2572
  Sterimol/B4: 7.41851  Sterimol/L: 10.2204 
 
 Surface and Volume Properties
  Accessible surface: 375.164  Positive charged surface: 170.636  Negative charged surface: 204.528  Volume: 178.375
  Hydrophobic surface: 260.435  Hydrophilic surface: 114.729
 
 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:


MMs02324193
NCID-ZINC01692502