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PUBCHEM-ZINC05628326

 MMsINC code: MMs03328872
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H12N4O2S2/c15-12(20)8-5-6-21-13(8)18-11(19)7-22-14-16-9-3-1-2-4-10(9)17-14/h1-6H,7H2,(H2,15,20)(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=44.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -5.64128  SlogP: 2.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197077  Sterimol/B1: 2.37487  Sterimol/B2: 2.37523  Sterimol/B3: 4.1667
  Sterimol/B4: 4.93665  Sterimol/L: 18.0441 
 
 Surface and Volume Properties
  Accessible surface: 556.987  Positive charged surface: 292.059  Negative charged surface: 264.928  Volume: 283.375
  Hydrophobic surface: 337.15  Hydrophilic surface: 219.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.