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ASINEX-ZINC05027232

 MMsINC code: MMs00438650
Type: Ionized
Formula: C9H15N2OS+
SMILES:   s1cccc1C(=O)NCC[NH+](C)C
InChI:   InChI=1/C9H14N2OS/c1-11(2)6-5-10-9(12)8-4-3-7-13-8/h3-4,7H,5-6H2,1-2H3,(H,10,12)/p+1

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Potential Energy
Epot(MMFF94)=18.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.298 g/mol  logS: -1.21118  SlogP: -0.3776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500634  Sterimol/B1: 2.5346  Sterimol/B2: 3.0423  Sterimol/B3: 3.21172
  Sterimol/B4: 4.77139  Sterimol/L: 13.835 
 
 Surface and Volume Properties
  Accessible surface: 425.799  Positive charged surface: 294.386  Negative charged surface: 131.413  Volume: 201.25
  Hydrophobic surface: 322.595  Hydrophilic surface: 103.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00438649
ASINEX-ZINC05027232