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ENAMINE-ZINC03333537

 MMsINC code: MMs01378272
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c(cnc1NC(=O)C(CC)c1ccccc1)C
InChI:   InChI=1/C14H16N2OS/c1-3-12(11-7-5-4-6-8-11)13(17)16-14-15-9-10(2)18-14/h4-9,12H,3H2,1-2H3,(H,15,16,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=51.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.91809  SlogP: 3.58382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681237  Sterimol/B1: 2.17471  Sterimol/B2: 2.98701  Sterimol/B3: 4.1408
  Sterimol/B4: 7.0546  Sterimol/L: 14.7768 
 
 Surface and Volume Properties
  Accessible surface: 503.802  Positive charged surface: 309.199  Negative charged surface: 194.603  Volume: 254.375
  Hydrophobic surface: 429.531  Hydrophilic surface: 74.271
 
 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.