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PUBCHEM-ZINC03495595

 MMsINC code: MMs03015272
Type: Neutral
Formula: C12H12N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NCC)cccc2
InChI:   InChI=1/C12H12N4OS2/c1-2-13-10(17)7-18-11-14-15-12-16(11)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=54.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.387 g/mol  logS: -5.02996  SlogP: 1.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00805895  Sterimol/B1: 2.37834  Sterimol/B2: 2.38196  Sterimol/B3: 4.35892
  Sterimol/B4: 5.4038  Sterimol/L: 17.0323 
 
 Surface and Volume Properties
  Accessible surface: 511.948  Positive charged surface: 272.985  Negative charged surface: 238.963  Volume: 257.75
  Hydrophobic surface: 344.422  Hydrophilic surface: 167.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.