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ASINEX-ZINC01798487

 MMsINC code: MMs00257775
Type: Ionized
Formula: C10H16NO2S+
SMILES:   s1cccc1C(OCCC[NH+](C)C)=O
InChI:   InChI=1/C10H15NO2S/c1-11(2)6-4-7-13-10(12)9-5-3-8-14-9/h3,5,8H,4,6-7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -1.64855  SlogP: 0.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322413  Sterimol/B1: 2.45945  Sterimol/B2: 2.5785  Sterimol/B3: 3.53951
  Sterimol/B4: 5.34677  Sterimol/L: 15.5502 
 
 Surface and Volume Properties
  Accessible surface: 457.665  Positive charged surface: 318.425  Negative charged surface: 139.24  Volume: 213.875
  Hydrophobic surface: 360.019  Hydrophilic surface: 97.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00257774
ASINEX-ZINC01798487