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ENAMINE-ZINC03602639

 MMsINC code: MMs01521545
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(CC(=O)NC(CC)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C14H17N3O2S/c1-3-10(2)15-12(18)9-20-14-17-16-13(19-14)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -6.00381  SlogP: 2.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275719  Sterimol/B1: 2.31194  Sterimol/B2: 2.43269  Sterimol/B3: 4.66603
  Sterimol/B4: 5.45355  Sterimol/L: 18.899 
 
 Surface and Volume Properties
  Accessible surface: 556.122  Positive charged surface: 321.798  Negative charged surface: 234.324  Volume: 274.125
  Hydrophobic surface: 369.491  Hydrophilic surface: 186.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.