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PUBCHEM-ZINC06322556

 MMsINC code: MMs03674544
Type: Neutral
Formula: C11H12N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC2CC2)[nH]n1
InChI:   InChI=1/C11H12N4OS2/c16-9(12-7-3-4-7)6-18-11-13-10(14-15-11)8-2-1-5-17-8/h1-2,5,7H,3-4,6H2,(H,12,16)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=44.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.376 g/mol  logS: -4.63968  SlogP: 1.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161456  Sterimol/B1: 2.72054  Sterimol/B2: 2.92159  Sterimol/B3: 3.57221
  Sterimol/B4: 6.65912  Sterimol/L: 16.6445 
 
 Surface and Volume Properties
  Accessible surface: 513.094  Positive charged surface: 284.15  Negative charged surface: 228.944  Volume: 247.125
  Hydrophobic surface: 306.858  Hydrophilic surface: 206.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.