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CHEMSTAR-ZINC03896903

 MMsINC code: MMs01085887
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(=O)(=O)(NCC(=O)N\N=C(/C)\c1cc(N)ccc1)c1ccccc1
InChI:   InChI=1/C16H18N4O3S/c1-12(13-6-5-7-14(17)10-13)19-20-16(21)11-18-24(22,23)15-8-3-2-4-9-15/h2-10,18H,11,17H2,1H3,(H,20,21)/b19-12-

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Potential Energy
Epot(MMFF94)=88.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.42961  SlogP: 1.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788822  Sterimol/B1: 2.54088  Sterimol/B2: 2.87635  Sterimol/B3: 5.23346
  Sterimol/B4: 7.37684  Sterimol/L: 15.5253 
 
 Surface and Volume Properties
  Accessible surface: 598.07  Positive charged surface: 332.009  Negative charged surface: 266.061  Volume: 314.25
  Hydrophobic surface: 391.995  Hydrophilic surface: 206.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.