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ENAMINE-ZINC05699510

 MMsINC code: MMs01635228
Type: Neutral
Formula: C13H19NOS
SMILES:   s1cccc1C(=O)CN1CC(CC(C1)C)C
InChI:   InChI=1/C13H19NOS/c1-10-6-11(2)8-14(7-10)9-12(15)13-4-3-5-16-13/h3-5,10-11H,6-9H2,1-2H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.367 g/mol  logS: -2.55204  SlogP: 2.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630262  Sterimol/B1: 2.22643  Sterimol/B2: 2.27066  Sterimol/B3: 4.0785
  Sterimol/B4: 6.11969  Sterimol/L: 14.369 
 
 Surface and Volume Properties
  Accessible surface: 457.45  Positive charged surface: 295.9  Negative charged surface: 161.55  Volume: 241.875
  Hydrophobic surface: 398.821  Hydrophilic surface: 58.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01635229
ENAMINE-ZINC05699510