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PUBCHEM-ZINC06707177

 MMsINC code: MMs03843963
Type: Neutral
Formula: C12H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(CC)C)[nH]n1
InChI:   InChI=1/C12H16N4OS2/c1-3-8(2)13-10(17)7-19-12-14-11(15-16-12)9-5-4-6-18-9/h4-6,8H,3,7H2,1-2H3,(H,13,17)(H,14,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.419 g/mol  logS: -4.94349  SlogP: 2.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479407  Sterimol/B1: 2.19851  Sterimol/B2: 3.37191  Sterimol/B3: 5.33187
  Sterimol/B4: 6.73619  Sterimol/L: 16.6365 
 
 Surface and Volume Properties
  Accessible surface: 549.201  Positive charged surface: 317.948  Negative charged surface: 231.254  Volume: 272.125
  Hydrophobic surface: 353.018  Hydrophilic surface: 196.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.