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IFLAB-ZINC02454586

 MMsINC code: MMs01988762
Type: Neutral
Formula: C7H9N2OS+
SMILES:   S1CC[n+]2c1nc(O)cc2C
InChI:   InChI=1/C7H8N2OS/c1-5-4-6(10)8-7-9(5)2-3-11-7/h4H,2-3H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=16.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.228 g/mol  logS: -2.19204  SlogP: 0.75522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589379  Sterimol/B1: 1.99719  Sterimol/B2: 2.42178  Sterimol/B3: 2.4951
  Sterimol/B4: 6.78403  Sterimol/L: 10.1039 
 
 Surface and Volume Properties
  Accessible surface: 338.934  Positive charged surface: 215.223  Negative charged surface: 123.711  Volume: 152.75
  Hydrophobic surface: 183.919  Hydrophilic surface: 155.015
 
 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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Ions/Tautomers related molecules: no related molecules available.