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CHEMSTAR-ZINC04112954

 MMsINC code: MMs01105662
Type: Neutral
Formula: C14H13N7OS
SMILES:   S=C(N)N1N=C(C)\C(=N/Nc2[nH]nc(c2)-c2ccccc2)\C1=O
InChI:   InChI=1/C14H13N7OS/c1-8-12(13(22)21(20-8)14(15)23)19-18-11-7-10(16-17-11)9-5-3-2-4-6-9/h2-7H,1H3,(H2,15,23)(H2,16,17,18)/b19-12+

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Potential Energy
Epot(MMFF94)=114.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.372 g/mol  logS: -4.82902  SlogP: 1.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00195839  Sterimol/B1: 2.37291  Sterimol/B2: 2.37718  Sterimol/B3: 2.38471
  Sterimol/B4: 6.80324  Sterimol/L: 19.1257 
 
 Surface and Volume Properties
  Accessible surface: 563.199  Positive charged surface: 292.337  Negative charged surface: 270.862  Volume: 286.25
  Hydrophobic surface: 293.87  Hydrophilic surface: 269.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.