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PUBCHEM-ZINC00413608

 MMsINC code: MMs02678789
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1c2c(nc1NC(=O)c1ccncc1)CC(CC2=O)(C)C
InChI:   InChI=1/C15H15N3O2S/c1-15(2)7-10-12(11(19)8-15)21-14(17-10)18-13(20)9-3-5-16-6-4-9/h3-6H,7-8H2,1-2H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=66.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.47685  SlogP: 2.94547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339171  Sterimol/B1: 3.01104  Sterimol/B2: 3.06416  Sterimol/B3: 3.64566
  Sterimol/B4: 5.78985  Sterimol/L: 16.5547 
 
 Surface and Volume Properties
  Accessible surface: 511.989  Positive charged surface: 325.656  Negative charged surface: 186.334  Volume: 271.75
  Hydrophobic surface: 354.69  Hydrophilic surface: 157.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.