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IBS-ZINC01237868

 MMsINC code: MMs01762908
Type: Neutral
Formula: C8H7N3O3S2
SMILES:   S1C(CC(=O)Nc2sccn2)C(=O)NC1=O
InChI:   InChI=1/C8H7N3O3S2/c12-5(10-7-9-1-2-15-7)3-4-6(13)11-8(14)16-4/h1-2,4H,3H2,(H,9,10,12)(H,11,13,14)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.02095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.294 g/mol  logS: -2.69682  SlogP: 0.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442993  Sterimol/B1: 2.78321  Sterimol/B2: 2.848  Sterimol/B3: 3.45127
  Sterimol/B4: 4.38929  Sterimol/L: 14.1515 
 
 Surface and Volume Properties
  Accessible surface: 427.124  Positive charged surface: 214.918  Negative charged surface: 212.206  Volume: 199
  Hydrophobic surface: 197.466  Hydrophilic surface: 229.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.