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ASINEX-ZINC00123698

 MMsINC code: MMs00078827
Type: Neutral
Formula: C11H13NO4S
SMILES:   S1CC(NC1c1cc(OC)c(O)cc1)C(O)=O
InChI:   InChI=1/C11H13NO4S/c1-16-9-4-6(2-3-8(9)13)10-12-7(5-17-10)11(14)15/h2-4,7,10,12-13H,5H2,1H3,(H,14,15)/t7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.8311  SlogP: 1.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588779  Sterimol/B1: 1.969  Sterimol/B2: 2.67343  Sterimol/B3: 4.09742
  Sterimol/B4: 6.6443  Sterimol/L: 14.1632 
 
 Surface and Volume Properties
  Accessible surface: 462.46  Positive charged surface: 306.819  Negative charged surface: 155.642  Volume: 223.875
  Hydrophobic surface: 255.437  Hydrophilic surface: 207.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00078828
ASINEX-ZINC00123698