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ENAMINE-ZINC03203198

 MMsINC code: MMs01305014
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(=O)(=O)(Nc1cc(C)c(O)c(c1)C)C
InChI:   InChI=1/C9H13NO3S/c1-6-4-8(10-14(3,12)13)5-7(2)9(6)11/h4-5,10-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.18185  SlogP: 1.38054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122947  Sterimol/B1: 2.29589  Sterimol/B2: 3.00574  Sterimol/B3: 3.74006
  Sterimol/B4: 7.12242  Sterimol/L: 11.3343 
 
 Surface and Volume Properties
  Accessible surface: 408.614  Positive charged surface: 238.229  Negative charged surface: 170.386  Volume: 194
  Hydrophobic surface: 280.145  Hydrophilic surface: 128.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.