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ENAMINE-ZINC05053802

 MMsINC code: MMs01579610
Type: Neutral
Formula: C18H19N5O2S
SMILES:   S(CC(=O)N(Cc1ccccc1)CC)c1nnnn1-c1ccc(O)cc1
InChI:   InChI=1/C18H19N5O2S/c1-2-22(12-14-6-4-3-5-7-14)17(25)13-26-18-19-20-21-23(18)15-8-10-16(24)11-9-15/h3-11,24H,2,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=90.9606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -4.47621  SlogP: 2.7751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750908  Sterimol/B1: 2.39641  Sterimol/B2: 2.84389  Sterimol/B3: 4.64085
  Sterimol/B4: 8.88626  Sterimol/L: 17.3076 
 
 Surface and Volume Properties
  Accessible surface: 628.916  Positive charged surface: 329.399  Negative charged surface: 265.685  Volume: 342.75
  Hydrophobic surface: 455.155  Hydrophilic surface: 173.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.