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ENAMINE-ZINC03507912

 MMsINC code: MMs01480954
Type: Neutral
Formula: C16H17N3O3S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C16H17N3O3S/c1-2-8-17-16-19-13(11-23-16)15(21)22-10-14(20)18-9-12-6-4-3-5-7-12/h2-7,11H,1,8-10H2,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=44.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -3.62406  SlogP: 2.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02677  Sterimol/B1: 2.48035  Sterimol/B2: 3.16309  Sterimol/B3: 4.14726
  Sterimol/B4: 7.744  Sterimol/L: 20.8909 
 
 Surface and Volume Properties
  Accessible surface: 629.342  Positive charged surface: 362.346  Negative charged surface: 266.996  Volume: 309.375
  Hydrophobic surface: 424.185  Hydrophilic surface: 205.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.