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ASINEX-ZINC00284276

 MMsINC code: MMs00108290
Type: Neutral
Formula: C13H15N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(N(NC(=O)C)C2=O)C
InChI:   InChI=1/C13H15N3O2S/c1-7-14-12-11(13(18)16(7)15-8(2)17)9-5-3-4-6-10(9)19-12/h3-6H2,1-2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=49.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.43849  SlogP: 2.18364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397253  Sterimol/B1: 2.5512  Sterimol/B2: 2.84819  Sterimol/B3: 3.3178
  Sterimol/B4: 6.74588  Sterimol/L: 14.3045 
 
 Surface and Volume Properties
  Accessible surface: 479.389  Positive charged surface: 302.748  Negative charged surface: 176.641  Volume: 248.625
  Hydrophobic surface: 391.151  Hydrophilic surface: 88.238
 
 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.