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ASINEX-ZINC03683924

 MMsINC code: MMs00289957
Type: Ionized
Formula: C10H12NO2S-
SMILES:   S(CCc1ccncc1)CCC(=O)[O-]
InChI:   InChI=1/C10H13NO2S/c12-10(13)4-8-14-7-3-9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.277 g/mol  logS: -1.29186  SlogP: 0.49727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652889  Sterimol/B1: 2.81066  Sterimol/B2: 3.06655  Sterimol/B3: 4.02363
  Sterimol/B4: 4.77798  Sterimol/L: 14.9575 
 
 Surface and Volume Properties
  Accessible surface: 436.035  Positive charged surface: 274.631  Negative charged surface: 161.404  Volume: 201.125
  Hydrophobic surface: 286.172  Hydrophilic surface: 149.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00289956
ASINEX-ZINC03683924