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ASINEX-ZINC04541079

 MMsINC code: MMs00351007
Type: Neutral
Formula: C14H16N4O2S
SMILES:   S(CC(=O)NCCc1ccccc1)C=1NC(=O)C=C(N=1)N
InChI:   InChI=1/C14H16N4O2S/c15-11-8-12(19)18-14(17-11)21-9-13(20)16-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,20)(H3,15,17,18,19)

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Potential Energy
Epot(MMFF94)=4.69895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -3.7625  SlogP: 0.36437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315439  Sterimol/B1: 3.6172  Sterimol/B2: 3.61785  Sterimol/B3: 3.70536
  Sterimol/B4: 4.60965  Sterimol/L: 19.1004 
 
 Surface and Volume Properties
  Accessible surface: 566.226  Positive charged surface: 343.742  Negative charged surface: 222.484  Volume: 280
  Hydrophobic surface: 315.441  Hydrophilic surface: 250.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.