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ASINEX-ZINC02572501

MMsINC code: MMs00275130

Type: Ionized
Formula: C7H12NOS+
SMILES:   S(Cc1occc1)CC[NH3+]
InChI:   InChI=1/C7H11NOS/c8-3-5-10-6-7-2-1-4-9-7/h1-2,4H,3,5-6,8H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -1.76886  SlogP: 1.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537098  Sterimol/B1: 2.54621  Sterimol/B2: 3.20278  Sterimol/B3: 3.3282
  Sterimol/B4: 3.71953  Sterimol/L: 13.1749 
 
 Surface and Volume Properties
  Accessible surface: 377.748  Positive charged surface: 253.819  Negative charged surface: 123.929  Volume: 161
  Hydrophobic surface: 246.736  Hydrophilic surface: 131.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs00275129
ASINEX-ZINC02572501