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ASINEX-ZINC00418346

 MMsINC code: MMs00132413
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2nccnc2)cc1
InChI:   InChI=1/C16H18N4O3S/c21-16(15-12-17-8-9-18-15)19-13-4-6-14(7-5-13)24(22,23)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=78.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -1.65922  SlogP: 1.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455027  Sterimol/B1: 2.46913  Sterimol/B2: 3.52599  Sterimol/B3: 4.47953
  Sterimol/B4: 5.0588  Sterimol/L: 18.9663 
 
 Surface and Volume Properties
  Accessible surface: 575.966  Positive charged surface: 403.794  Negative charged surface: 172.172  Volume: 309.25
  Hydrophobic surface: 444.757  Hydrophilic surface: 131.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.