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PUBCHEM-ZINC04575885

 MMsINC code: MMs03136783
Type: Neutral
Formula: C14H18N4S2
SMILES:   s1cccc1\C=N\N(CCN(\N=C\c1sccc1)C)C
InChI:   InChI=1/C14H18N4S2/c1-17(15-11-13-5-3-9-19-13)7-8-18(2)16-12-14-6-4-10-20-14/h3-6,9-12H,7-8H2,1-2H3/b15-11+,16-12+

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Potential Energy
Epot(MMFF94)=97.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.458 g/mol  logS: -2.54006  SlogP: 3.0412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169947  Sterimol/B1: 2.28619  Sterimol/B2: 2.58319  Sterimol/B3: 2.85412
  Sterimol/B4: 8.63917  Sterimol/L: 17.7392 
 
 Surface and Volume Properties
  Accessible surface: 596.613  Positive charged surface: 361.802  Negative charged surface: 234.81  Volume: 298.125
  Hydrophobic surface: 557.78  Hydrophilic surface: 38.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.