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CHEMSTAR-ZINC04124714

 MMsINC code: MMs01107789
Type: Neutral
Formula: C14H16N4O2S
SMILES:   s1c2cc(NCN3C(=O)C(NC3=O)(C)C)ccc2nc1C
InChI:   InChI=1/C14H16N4O2S/c1-8-16-10-5-4-9(6-11(10)21-8)15-7-18-12(19)14(2,3)17-13(18)20/h4-6,15H,7H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=28.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -2.66261  SlogP: 2.30452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902791  Sterimol/B1: 2.9482  Sterimol/B2: 3.81095  Sterimol/B3: 4.06482
  Sterimol/B4: 5.44703  Sterimol/L: 16.4748 
 
 Surface and Volume Properties
  Accessible surface: 530.686  Positive charged surface: 321.357  Negative charged surface: 209.33  Volume: 276.5
  Hydrophobic surface: 357.836  Hydrophilic surface: 172.85
 
 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.