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NCID-ZINC04692291

 MMsINC code: MMs02393885
Type: Neutral
Formula: C14H16N4S2
SMILES:   S(Cc1c2c(ccc1)c(ccc2)CSC(N)=N)C(N)=N
InChI:   InChI=1/C14H16N4S2/c15-13(16)19-7-9-3-1-5-11-10(8-20-14(17)18)4-2-6-12(9)11/h1-6H,7-8H2,(H3,15,16)(H3,17,18)

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Potential Energy
Epot(MMFF94)=12.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.442 g/mol  logS: -6.2642  SlogP: 3.62594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470367  Sterimol/B1: 1.77274  Sterimol/B2: 4.73882  Sterimol/B3: 4.76965
  Sterimol/B4: 5.25586  Sterimol/L: 17.6467 
 
 Surface and Volume Properties
  Accessible surface: 528.171  Positive charged surface: 303.069  Negative charged surface: 216.433  Volume: 281.125
  Hydrophobic surface: 229.774  Hydrophilic surface: 298.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.