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ASINEX-ZINC00116744

 MMsINC code: MMs00077456
Type: Neutral
Formula: C13H15N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N)C2=O)C
InChI:   InChI=1/C13H15N3O2S/c1-7-2-3-8-9(4-7)19-12-11(8)13(18)16(6-15-12)5-10(14)17/h6-7H,2-5H2,1H3,(H2,14,17)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.82934  SlogP: 1.47374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436154  Sterimol/B1: 2.9017  Sterimol/B2: 3.23907  Sterimol/B3: 3.38384
  Sterimol/B4: 5.56113  Sterimol/L: 14.9492 
 
 Surface and Volume Properties
  Accessible surface: 473.573  Positive charged surface: 318.426  Negative charged surface: 155.146  Volume: 248.625
  Hydrophobic surface: 282.366  Hydrophilic surface: 191.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.