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ASINEX-ZINC01379720

 MMsINC code: MMs00252277
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1cccc1CNC(=O)C1N(CCC1)C(=O)Nc1ccccc1
InChI:   InChI=1/C17H19N3O2S/c21-16(18-12-14-8-5-11-23-14)15-9-4-10-20(15)17(22)19-13-6-2-1-3-7-13/h1-3,5-8,11,15H,4,9-10,12H2,(H,18,21)(H,19,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.62172  SlogP: 3.3272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055829  Sterimol/B1: 2.43144  Sterimol/B2: 3.13716  Sterimol/B3: 3.47234
  Sterimol/B4: 8.72351  Sterimol/L: 17.2925 
 
 Surface and Volume Properties
  Accessible surface: 600.482  Positive charged surface: 351.828  Negative charged surface: 248.654  Volume: 311.875
  Hydrophobic surface: 533.98  Hydrophilic surface: 66.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.