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ENAMINE-ZINC06847793

 MMsINC code: MMs01704617
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1cc(nc1NCC=C)C(OC(C(=O)N(C)C)c1ccccc1)=O
InChI:   InChI=1/C17H19N3O3S/c1-4-10-18-17-19-13(11-24-17)16(22)23-14(15(21)20(2)3)12-8-6-5-7-9-12/h4-9,11,14H,1,10H2,2-3H3,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=72.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.51807  SlogP: 2.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834838  Sterimol/B1: 2.33646  Sterimol/B2: 2.6232  Sterimol/B3: 5.91846
  Sterimol/B4: 8.21603  Sterimol/L: 16.7158 
 
 Surface and Volume Properties
  Accessible surface: 623.495  Positive charged surface: 382.197  Negative charged surface: 241.298  Volume: 327.625
  Hydrophobic surface: 466.885  Hydrophilic surface: 156.61
 
 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.