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ASINEX-ZINC00266590

 MMsINC code: MMs00103219
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(=O)(=O)(Nc1cccnc1)c1ccc(N2CCCC2=O)cc1
InChI:   InChI=1/C15H15N3O3S/c19-15-4-2-10-18(15)13-5-7-14(8-6-13)22(20,21)17-12-3-1-9-16-11-12/h1,3,5-9,11,17H,2,4,10H2

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Potential Energy
Epot(MMFF94)=60.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -2.11721  SlogP: 2.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116836  Sterimol/B1: 2.55617  Sterimol/B2: 3.10799  Sterimol/B3: 5.17376
  Sterimol/B4: 7.50291  Sterimol/L: 13.4028 
 
 Surface and Volume Properties
  Accessible surface: 518.029  Positive charged surface: 324.266  Negative charged surface: 193.763  Volume: 279.5
  Hydrophobic surface: 385.329  Hydrophilic surface: 132.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.