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ASINEX-ZINC06678446

 MMsINC code: MMs00442636
Type: Neutral
Formula: C18H17N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C18H17N3OS/c1-10-15-16(23-11(2)18(22)19-17(15)21-20-10)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,16H,1-2H3,(H2,19,20,21,22)/t11-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=142.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.73493  SlogP: 4.13002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191852  Sterimol/B1: 2.4771  Sterimol/B2: 2.7755  Sterimol/B3: 5.41138
  Sterimol/B4: 6.49717  Sterimol/L: 13.6878 
 
 Surface and Volume Properties
  Accessible surface: 502.909  Positive charged surface: 270.783  Negative charged surface: 227.206  Volume: 297.125
  Hydrophobic surface: 340.987  Hydrophilic surface: 161.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.