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ASINEX-ZINC02488927

 MMsINC code: MMs00273147
Type: Ionized
Formula: C14H18NO2S+
SMILES:   s1cccc1COc1ccc(cc1)C[NH2+]CCO
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -2.5234  SlogP: 1.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506421  Sterimol/B1: 2.91391  Sterimol/B2: 3.6241  Sterimol/B3: 3.85441
  Sterimol/B4: 4.29394  Sterimol/L: 17.6873 
 
 Surface and Volume Properties
  Accessible surface: 534.957  Positive charged surface: 345.632  Negative charged surface: 189.325  Volume: 263.25
  Hydrophobic surface: 452.873  Hydrophilic surface: 82.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00273146
ASINEX-ZINC02488927