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CHEMBLOCK-ZINC00059001

 MMsINC code: MMs00491351
Type: Ionized
Formula: C12H14NO3S-
SMILES:   S1CC(NC1c1cc(OC)c(cc1)C)C(=O)[O-]
InChI:   InChI=1/C12H15NO3S/c1-7-3-4-8(5-10(7)16-2)11-13-9(6-17-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/p-1/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -2.61397  SlogP: 0.55262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672255  Sterimol/B1: 3.02557  Sterimol/B2: 3.39023  Sterimol/B3: 4.11392
  Sterimol/B4: 6.08378  Sterimol/L: 13.2554 
 
 Surface and Volume Properties
  Accessible surface: 465.259  Positive charged surface: 291.12  Negative charged surface: 174.139  Volume: 233.625
  Hydrophobic surface: 328.009  Hydrophilic surface: 137.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00491350
CHEMBLOCK-ZINC00059001