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ENAMINE-ZINC05021074

 MMsINC code: MMs01576745
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NC(C(C)C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H19N3O2S/c1-10(2)11(3)16-13(19)9-21-15-18-17-14(20-15)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,16,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=50.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -6.20558  SlogP: 2.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246121  Sterimol/B1: 3.27434  Sterimol/B2: 3.78822  Sterimol/B3: 3.86046
  Sterimol/B4: 3.95661  Sterimol/L: 20.004 
 
 Surface and Volume Properties
  Accessible surface: 578.371  Positive charged surface: 331.588  Negative charged surface: 246.783  Volume: 294
  Hydrophobic surface: 375.296  Hydrophilic surface: 203.075
 
 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.