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ASINEX-ZINC01350593

 MMsINC code: MMs00242794
Type: Neutral
Formula: C16H18N4O3S
SMILES:   s1c2c3c(n(c2cc1C)C)C(=O)N(N=C3)CC(=O)N1CCOCC1
InChI:   InChI=1/C16H18N4O3S/c1-10-7-12-15(24-10)11-8-17-20(16(22)14(11)18(12)2)9-13(21)19-3-5-23-6-4-19/h7-8H,3-6,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=97.7855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -2.41749  SlogP: 1.55592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536278  Sterimol/B1: 3.39652  Sterimol/B2: 3.63936  Sterimol/B3: 3.73188
  Sterimol/B4: 5.40556  Sterimol/L: 17.9714 
 
 Surface and Volume Properties
  Accessible surface: 577.444  Positive charged surface: 408.839  Negative charged surface: 168.605  Volume: 311.25
  Hydrophobic surface: 463.646  Hydrophilic surface: 113.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.