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PEAKDALE-ZINC01496017

 MMsINC code: MMs02609739
Type: Neutral
Formula: C12H19NO3S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(O)CCN(C)C
InChI:   InChI=1/C12H19NO3S/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,12,14H,8-9H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -1.39625  SlogP: 1.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620602  Sterimol/B1: 3.56743  Sterimol/B2: 3.61907  Sterimol/B3: 3.73162
  Sterimol/B4: 4.29821  Sterimol/L: 16.1415 
 
 Surface and Volume Properties
  Accessible surface: 490.575  Positive charged surface: 329.181  Negative charged surface: 161.394  Volume: 246.875
  Hydrophobic surface: 385.278  Hydrophilic surface: 105.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02609740
PEAKDALE-ZINC01496017