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CHEMBLOCK-ZINC00053690

 MMsINC code: MMs00490403
Type: Ionized
Formula: C13H16NO4S-
SMILES:   S1CC(NC1c1cc(OC)c(OCC)cc1)C(=O)[O-]
InChI:   InChI=1/C13H17NO4S/c1-3-18-10-5-4-8(6-11(10)17-2)12-14-9(7-19-12)13(15)16/h4-6,9,12,14H,3,7H2,1-2H3,(H,15,16)/p-1/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -2.83109  SlogP: 0.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501039  Sterimol/B1: 2.48532  Sterimol/B2: 3.3713  Sterimol/B3: 4.16515
  Sterimol/B4: 7.20798  Sterimol/L: 15.4029 
 
 Surface and Volume Properties
  Accessible surface: 513.923  Positive charged surface: 332.553  Negative charged surface: 181.37  Volume: 258.375
  Hydrophobic surface: 342.916  Hydrophilic surface: 171.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00490402
CHEMBLOCK-ZINC00053690