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ASINEX-ZINC03683924

 MMsINC code: MMs00289956
Type: Neutral
Formula: C10H13NO2S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -1.03141  SlogP: 1.83197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596228  Sterimol/B1: 2.43107  Sterimol/B2: 3.30357  Sterimol/B3: 3.5318
  Sterimol/B4: 4.81353  Sterimol/L: 15.1808 
 
 Surface and Volume Properties
  Accessible surface: 443.517  Positive charged surface: 305.079  Negative charged surface: 138.438  Volume: 202
  Hydrophobic surface: 295.521  Hydrophilic surface: 147.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00289957
ASINEX-ZINC03683924