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ASINEX-ZINC00417796

 MMsINC code: MMs00132116
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H17N3O2S/c19-13(16-12-8-4-5-9-12)10-21-15-18-17-14(20-15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)

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Potential Energy
Epot(MMFF94)=48.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -6.10354  SlogP: 2.8875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180138  Sterimol/B1: 3.21362  Sterimol/B2: 3.54137  Sterimol/B3: 3.58891
  Sterimol/B4: 3.68079  Sterimol/L: 19.9083 
 
 Surface and Volume Properties
  Accessible surface: 575.972  Positive charged surface: 342.558  Negative charged surface: 233.413  Volume: 283.125
  Hydrophobic surface: 425.131  Hydrophilic surface: 150.841
 
 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.