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ASINEX-ZINC00190299

 MMsINC code: MMs00088564
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1c(C(=O)C)c(nc1Nc1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C14H15N3O2S/c1-8-13(9(2)18)20-14(15-8)17-12-6-4-11(5-7-12)16-10(3)19/h4-7H,1-3H3,(H,15,17)(H,16,19)

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Potential Energy
Epot(MMFF94)=69.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.4646  SlogP: 3.35612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278422  Sterimol/B1: 1.969  Sterimol/B2: 2.96491  Sterimol/B3: 3.25373
  Sterimol/B4: 6.83449  Sterimol/L: 17.4888 
 
 Surface and Volume Properties
  Accessible surface: 526.768  Positive charged surface: 306.397  Negative charged surface: 220.371  Volume: 265.375
  Hydrophobic surface: 409.943  Hydrophilic surface: 116.825
 
 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.