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CHEMBRIDGE-ZINC02876028

 MMsINC code: MMs00731867
Type: Neutral
Formula: C13H10N4OS2
SMILES:   s1c2c(nc1NC(=O)c1cnc(SC)nc1)cccc2
InChI:   InChI=1/C13H10N4OS2/c1-19-12-14-6-8(7-15-12)11(18)17-13-16-9-4-2-3-5-10(9)20-13/h2-7H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=42.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.382 g/mol  logS: -5.16772  SlogP: 3.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00250544  Sterimol/B1: 2.37489  Sterimol/B2: 2.37522  Sterimol/B3: 2.92028
  Sterimol/B4: 5.76412  Sterimol/L: 18.0396 
 
 Surface and Volume Properties
  Accessible surface: 516.864  Positive charged surface: 288.546  Negative charged surface: 228.318  Volume: 261.625
  Hydrophobic surface: 363.475  Hydrophilic surface: 153.389
 
 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.