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PUBCHEM-ZINC05516674

 MMsINC code: MMs03295103
Type: Neutral
Formula: C9H9N3S2
SMILES:   s1cccc1\C=N\N=C(/SCC#C)\N
InChI:   InChI=1/C9H9N3S2/c1-2-5-14-9(10)12-11-7-8-4-3-6-13-8/h1,3-4,6-7H,5H2,(H2,10,12)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -3.74417  SlogP: 1.76311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00478206  Sterimol/B1: 2.37442  Sterimol/B2: 2.37568  Sterimol/B3: 2.49227
  Sterimol/B4: 6.12922  Sterimol/L: 16.1288 
 
 Surface and Volume Properties
  Accessible surface: 463.352  Positive charged surface: 212.578  Negative charged surface: 250.774  Volume: 207.5
  Hydrophobic surface: 305.052  Hydrophilic surface: 158.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.