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ASINEX-ZINC00294949

 MMsINC code: MMs00111750
Type: Neutral
Formula: C13H15N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N)N(C)C2=O
InChI:   InChI=1/C13H15N3O2S2/c1-16-12(18)10-7-4-2-3-5-8(7)20-11(10)15-13(16)19-6-9(14)17/h2-6H2,1H3,(H2,14,17)

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Potential Energy
Epot(MMFF94)=23.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.414 g/mol  logS: -4.46568  SlogP: 1.91844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211497  Sterimol/B1: 2.17697  Sterimol/B2: 2.88759  Sterimol/B3: 3.02327
  Sterimol/B4: 7.58967  Sterimol/L: 15.8656 
 
 Surface and Volume Properties
  Accessible surface: 515.004  Positive charged surface: 353.105  Negative charged surface: 161.899  Volume: 269.75
  Hydrophobic surface: 341.401  Hydrophilic surface: 173.603
 
 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.