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IFLAB-ZINC04338186

 MMsINC code: MMs02043320
Type: Neutral
Formula: C8H8N6O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NN=CC(=O)N1N
InChI:   InChI=1/C8H8N6O2S2/c9-14-6(16)3-11-13-8(14)18-4-5(15)12-7-10-1-2-17-7/h1-3H,4,9H2,(H,10,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.324 g/mol  logS: -3.12884  SlogP: -0.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00471539  Sterimol/B1: 2.30848  Sterimol/B2: 2.43973  Sterimol/B3: 3.06089
  Sterimol/B4: 4.90422  Sterimol/L: 16.5704 
 
 Surface and Volume Properties
  Accessible surface: 469.597  Positive charged surface: 265.769  Negative charged surface: 203.829  Volume: 222.375
  Hydrophobic surface: 202.697  Hydrophilic surface: 266.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.