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ENAMINE-ZINC03282604

 MMsINC code: MMs01348830
Type: Neutral
Formula: C19H17N3OS
SMILES:   s1c2c(nc1C1CC(=O)N(C(C)c3ccccc3)C1=N)cccc2
InChI:   InChI=1/C19H17N3OS/c1-12(13-7-3-2-4-8-13)22-17(23)11-14(18(22)20)19-21-15-9-5-6-10-16(15)24-19/h2-10,12,14,20H,11H2,1H3/b20-18+/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=58.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -4.59192  SlogP: 4.44617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048625  Sterimol/B1: 2.09751  Sterimol/B2: 3.84358  Sterimol/B3: 3.94373
  Sterimol/B4: 6.56699  Sterimol/L: 17.7045 
 
 Surface and Volume Properties
  Accessible surface: 562.661  Positive charged surface: 306.601  Negative charged surface: 256.06  Volume: 316.5
  Hydrophobic surface: 457.837  Hydrophilic surface: 104.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01348831
ENAMINE-ZINC03282604