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NCID-ZINC00095745

 MMsINC code: MMs02213394
Type: Neutral
Formula: C7H9N3S2
SMILES:   s1c(ccc1\C=N\NC(=S)N)C
InChI:   InChI=1/C7H9N3S2/c1-5-2-3-6(12-5)4-9-10-7(8)11/h2-4H,1H3,(H3,8,10,11)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.302 g/mol  logS: -2.69102  SlogP: 1.22362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00695374  Sterimol/B1: 2.33372  Sterimol/B2: 2.41452  Sterimol/B3: 2.51213
  Sterimol/B4: 5.43278  Sterimol/L: 14.4045 
 
 Surface and Volume Properties
  Accessible surface: 408.237  Positive charged surface: 206.322  Negative charged surface: 201.915  Volume: 179.875
  Hydrophobic surface: 218.139  Hydrophilic surface: 190.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.