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ASINEX-ZINC00139018

 MMsINC code: MMs00081409
Type: Neutral
Formula: C12H15NO4S
SMILES:   S1CC(NC1c1cc(OC)c(OC)cc1)C(O)=O
InChI:   InChI=1/C12H15NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-5,8,11,13H,6H2,1-2H3,(H,14,15)/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.24343  SlogP: 1.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651751  Sterimol/B1: 1.969  Sterimol/B2: 3.3472  Sterimol/B3: 4.21319
  Sterimol/B4: 7.57061  Sterimol/L: 14.0502 
 
 Surface and Volume Properties
  Accessible surface: 482.666  Positive charged surface: 334.809  Negative charged surface: 147.857  Volume: 242.25
  Hydrophobic surface: 316.865  Hydrophilic surface: 165.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00081410
ASINEX-ZINC00139018