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ASINEX-ZINC00270144

 MMsINC code: MMs00104332
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1c2c(nc1NC(=O)C1CC(=O)N(C1)C(C)C)cccc2
InChI:   InChI=1/C15H17N3O2S/c1-9(2)18-8-10(7-13(18)19)14(20)17-15-16-11-5-3-4-6-12(11)21-15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.2014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.38206  SlogP: 2.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499464  Sterimol/B1: 2.35823  Sterimol/B2: 3.24209  Sterimol/B3: 4.05858
  Sterimol/B4: 6.53355  Sterimol/L: 16.7613 
 
 Surface and Volume Properties
  Accessible surface: 536.277  Positive charged surface: 332.732  Negative charged surface: 203.545  Volume: 281.5
  Hydrophobic surface: 397.936  Hydrophilic surface: 138.341
 
 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.