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IBS-ZINC00553528

 MMsINC code: MMs01754827
Type: Neutral
Formula: C13H19NOS
SMILES:   S(C1CCCCC1O)c1c(cccc1N)C
InChI:   InChI=1/C13H19NOS/c1-9-5-4-6-10(14)13(9)16-12-8-3-2-7-11(12)15/h4-6,11-12,15H,2-3,7-8,14H2,1H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=66.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.367 g/mol  logS: -3.04101  SlogP: 2.97282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155503  Sterimol/B1: 2.29284  Sterimol/B2: 2.63795  Sterimol/B3: 4.79485
  Sterimol/B4: 6.86166  Sterimol/L: 12.3855 
 
 Surface and Volume Properties
  Accessible surface: 443.991  Positive charged surface: 304.509  Negative charged surface: 139.481  Volume: 239.25
  Hydrophobic surface: 340.284  Hydrophilic surface: 103.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.