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CHEMBLOCK-ZINC00100204

 MMsINC code: MMs00497729
Type: Neutral
Formula: C12H15NOS
SMILES:   s1cccc1CC(=O)NC(CC)(C#C)C
InChI:   InChI=1/C12H15NOS/c1-4-12(3,5-2)13-11(14)9-10-7-6-8-15-10/h1,6-8H,5,9H2,2-3H3,(H,13,14)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=34.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -3.17399  SlogP: 2.20868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132426  Sterimol/B1: 2.4071  Sterimol/B2: 3.28095  Sterimol/B3: 3.62402
  Sterimol/B4: 6.06094  Sterimol/L: 13.8874 
 
 Surface and Volume Properties
  Accessible surface: 455.055  Positive charged surface: 243.947  Negative charged surface: 211.108  Volume: 227.375
  Hydrophobic surface: 392.463  Hydrophilic surface: 62.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.