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ASINEX-ZINC02488927

 MMsINC code: MMs00273146
Type: Neutral
Formula: C14H17NO2S
SMILES:   s1cccc1COc1ccc(cc1)CNCCO
InChI:   InChI=1/C14H17NO2S/c16-8-7-15-10-12-3-5-13(6-4-12)17-11-14-2-1-9-18-14/h1-6,9,15-16H,7-8,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -2.54779  SlogP: 2.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047718  Sterimol/B1: 3.36282  Sterimol/B2: 3.51814  Sterimol/B3: 3.62174
  Sterimol/B4: 4.30141  Sterimol/L: 17.8302 
 
 Surface and Volume Properties
  Accessible surface: 532.484  Positive charged surface: 332.572  Negative charged surface: 199.912  Volume: 262.375
  Hydrophobic surface: 449.65  Hydrophilic surface: 82.834
 
 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


MMs00273147
ASINEX-ZINC02488927