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ASINEX-ZINC00146772

 MMsINC code: MMs00082467
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S1CC(NC1c1cc(OC)ccc1OC)C(=O)[O-]
InChI:   InChI=1/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/p-1/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.50388  SlogP: 0.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125885  Sterimol/B1: 2.57835  Sterimol/B2: 4.26419  Sterimol/B3: 4.55051
  Sterimol/B4: 9.13447  Sterimol/L: 12.4608 
 
 Surface and Volume Properties
  Accessible surface: 472.896  Positive charged surface: 312.632  Negative charged surface: 160.263  Volume: 240.625
  Hydrophobic surface: 315.703  Hydrophilic surface: 157.193
 
 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:


MMs00082466
ASINEX-ZINC00146772