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MDPI-ZINC04262805

 MMsINC code: MMs02184980
Type: Neutral
Formula: C12H13N3S2
SMILES:   S(C(=N)C(/C(/SC)=N/c1ccccc1)C#N)C
InChI:   InChI=1/C12H13N3S2/c1-16-11(14)10(8-13)12(17-2)15-9-6-4-3-5-7-9/h3-7,10,14H,1-2H3/b14-11+,15-12+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.389 g/mol  logS: -4.60216  SlogP: 3.55965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.348655  Sterimol/B1: 2.51415  Sterimol/B2: 3.24032  Sterimol/B3: 5.8277
  Sterimol/B4: 9.2981  Sterimol/L: 11.0408 
 
 Surface and Volume Properties
  Accessible surface: 478.881  Positive charged surface: 238.15  Negative charged surface: 240.732  Volume: 247.75
  Hydrophobic surface: 331.164  Hydrophilic surface: 147.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.