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ENAMINE-ZINC04950671

 MMsINC code: MMs01569694
Type: Neutral
Formula: C7H11N2OS+
SMILES:   S1CC(O)C[n+]2ccn(c12)C
InChI:   InChI=1/C7H11N2OS/c1-8-2-3-9-4-6(10)5-11-7(8)9/h2-3,6,10H,4-5H2,1H3/q+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=23.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.244 g/mol  logS: -1.32217  SlogP: 0.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676304  Sterimol/B1: 2.80576  Sterimol/B2: 2.86676  Sterimol/B3: 3.08736
  Sterimol/B4: 5.55141  Sterimol/L: 10.8678 
 
 Surface and Volume Properties
  Accessible surface: 348.095  Positive charged surface: 293.696  Negative charged surface: 54.3991  Volume: 161
  Hydrophobic surface: 186.261  Hydrophilic surface: 161.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.