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ASINEX-ZINC00068670

 MMsINC code: MMs00068575
Type: Neutral
Formula: C12H15NO3S
SMILES:   S1CC(NC1c1ccc(OCC)cc1)C(O)=O
InChI:   InChI=1/C12H15NO3S/c1-2-16-9-5-3-8(4-6-9)11-13-10(7-17-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.52026  SlogP: 1.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417887  Sterimol/B1: 3.00907  Sterimol/B2: 3.27144  Sterimol/B3: 3.64829
  Sterimol/B4: 5.37762  Sterimol/L: 15.4279 
 
 Surface and Volume Properties
  Accessible surface: 481.692  Positive charged surface: 302.369  Negative charged surface: 179.323  Volume: 234.125
  Hydrophobic surface: 302.349  Hydrophilic surface: 179.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00068576
ASINEX-ZINC00068670