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ENAMINE-ZINC03253618

 MMsINC code: MMs01332190
Type: Neutral
Formula: C18H17N3OS
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C18H17N3OS/c1-13(14-7-3-2-4-8-14)21-17(22)11-23-18-15-9-5-6-10-16(15)19-12-20-18/h2-10,12-13H,11H2,1H3,(H,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=59.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.73476  SlogP: 3.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340063  Sterimol/B1: 2.22139  Sterimol/B2: 2.37342  Sterimol/B3: 5.16127
  Sterimol/B4: 6.735  Sterimol/L: 18.6883 
 
 Surface and Volume Properties
  Accessible surface: 591.648  Positive charged surface: 348.244  Negative charged surface: 238.82  Volume: 309.125
  Hydrophobic surface: 442.262  Hydrophilic surface: 149.386
 
 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.