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ASINEX-ZINC04980823

 MMsINC code: MMs00421142
Type: Neutral
Formula: C16H20N4OS
SMILES:   s1cccc1-c1nn2c(N=C(C)C(CC)=C2NCCOC)c1
InChI:   InChI=1/C16H20N4OS/c1-4-12-11(2)18-15-10-13(14-6-5-9-22-14)19-20(15)16(12)17-7-8-21-3/h5-6,9-10,17H,4,7-8H2,1-3H3

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Potential Energy
Epot(MMFF94)=99.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -3.72484  SlogP: 3.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481502  Sterimol/B1: 2.16871  Sterimol/B2: 4.4129  Sterimol/B3: 4.98256
  Sterimol/B4: 8.23554  Sterimol/L: 15.5431 
 
 Surface and Volume Properties
  Accessible surface: 575.261  Positive charged surface: 369.265  Negative charged surface: 205.996  Volume: 306.25
  Hydrophobic surface: 512.794  Hydrophilic surface: 62.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.