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PUBCHEM-ZINC06408234

MMsINC code: MMs03711774

Type: Neutral
Formula: C7H10N3S2+
SMILES:   [SH+]=C(SC)N\N=C\c1[nH]ccc1
InChI:   InChI=1/C7H9N3S2/c1-12-7(11)10-9-5-6-3-2-4-8-6/h2-5,8H,1H3,(H,10,11)/p+1/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.6485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.31 g/mol  logS: -2.33382  SlogP: 0.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058975  Sterimol/B1: 2.34515  Sterimol/B2: 2.47318  Sterimol/B3: 3.62396
  Sterimol/B4: 3.76838  Sterimol/L: 14.6968 
 
 Surface and Volume Properties
  Accessible surface: 405.974  Positive charged surface: 203.288  Negative charged surface: 202.686  Volume: 182.625
  Hydrophobic surface: 204.288  Hydrophilic surface: 201.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.