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ASINEX-ZINC02892352

 MMsINC code: MMs00280258
Type: Neutral
Formula: C13H17N3O2S
SMILES:   s1cccc1\C=N\NC(=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C13H17N3O2S/c17-12(15-10-5-2-1-3-6-10)13(18)16-14-9-11-7-4-8-19-11/h4,7-10H,1-3,5-6H2,(H,15,17)(H,16,18)/b14-9+

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Potential Energy
Epot(MMFF94)=61.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -3.22063  SlogP: 1.6471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025429  Sterimol/B1: 3.19974  Sterimol/B2: 3.24713  Sterimol/B3: 3.3185
  Sterimol/B4: 3.74097  Sterimol/L: 18.6471 
 
 Surface and Volume Properties
  Accessible surface: 530.227  Positive charged surface: 324.944  Negative charged surface: 205.282  Volume: 261.5
  Hydrophobic surface: 400.826  Hydrophilic surface: 129.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.