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NCID-ZINC05757736

 MMsINC code: MMs02494175
Type: Neutral
Formula: C16H19NOS
SMILES:   s1c2c(nc1C1(O)CC(CC(=C1)C)(C)C)cccc2
InChI:   InChI=1/C16H19NOS/c1-11-8-15(2,3)10-16(18,9-11)14-17-12-6-4-5-7-13(12)19-14/h4-7,9,18H,8,10H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -4.28724  SlogP: 4.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111797  Sterimol/B1: 2.16778  Sterimol/B2: 2.56822  Sterimol/B3: 4.80559
  Sterimol/B4: 7.25767  Sterimol/L: 14.2109 
 
 Surface and Volume Properties
  Accessible surface: 499.093  Positive charged surface: 310.124  Negative charged surface: 188.969  Volume: 269.375
  Hydrophobic surface: 416.858  Hydrophilic surface: 82.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.