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MAYBRIDGE-ZINC00095807

 MMsINC code: MMs02130955
Type: Neutral
Formula: C10H9N5S2
SMILES:   s1cccc1-c1nn2c(N=C(SC)N=C2N)c1
InChI:   InChI=1/C10H9N5S2/c1-16-10-12-8-5-6(7-3-2-4-17-7)14-15(8)9(11)13-10/h2-5H,1H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.349 g/mol  logS: -4.18149  SlogP: 2.1385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00504491  Sterimol/B1: 2.37464  Sterimol/B2: 2.37536  Sterimol/B3: 2.40811
  Sterimol/B4: 7.22313  Sterimol/L: 14.6064 
 
 Surface and Volume Properties
  Accessible surface: 472.133  Positive charged surface: 231.676  Negative charged surface: 240.458  Volume: 225.5
  Hydrophobic surface: 300.491  Hydrophilic surface: 171.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.