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ASINEX-ZINC04999747

 MMsINC code: MMs00428769
Type: Ionized
Formula: C14H16NO2S+
SMILES:   s1cccc1C[NH2+]Cc1cc2OCCOc2cc1
InChI:   InChI=1/C14H15NO2S/c1-2-12(18-7-1)10-15-9-11-3-4-13-14(8-11)17-6-5-16-13/h1-4,7-8,15H,5-6,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.92516  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888565  Sterimol/B1: 2.40709  Sterimol/B2: 3.44202  Sterimol/B3: 4.34114
  Sterimol/B4: 5.58868  Sterimol/L: 15.4403 
 
 Surface and Volume Properties
  Accessible surface: 504.912  Positive charged surface: 333.354  Negative charged surface: 171.558  Volume: 253.125
  Hydrophobic surface: 452.417  Hydrophilic surface: 52.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00428768
ASINEX-ZINC04999747