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ASINEX-ZINC01342569

 MMsINC code: MMs00240430
Type: Neutral
Formula: C16H21N3OS
SMILES:   S(CC(=O)N(C)C)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C16H21N3OS/c1-16(2,3)15-17-12-9-7-6-8-11(12)14(18-15)21-10-13(20)19(4)5/h6-9H,10H2,1-5H3

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Potential Energy
Epot(MMFF94)=58.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -4.13126  SlogP: 3.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513584  Sterimol/B1: 2.37483  Sterimol/B2: 2.57236  Sterimol/B3: 4.8744
  Sterimol/B4: 9.26831  Sterimol/L: 14.9024 
 
 Surface and Volume Properties
  Accessible surface: 556.009  Positive charged surface: 379.549  Negative charged surface: 170.924  Volume: 301.25
  Hydrophobic surface: 427.834  Hydrophilic surface: 128.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.