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CHEMSTAR-ZINC03151766

 MMsINC code: MMs01084387
Type: Neutral
Formula: C12H14N4O4S2
SMILES:   S=C(Nc1ccc(NC(=S)NC(OC)=O)cc1)NC(OC)=O
InChI:   InChI=1/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-3-5-8(6-4-7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.4 g/mol  logS: -4.86968  SlogP: 1.7922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020228  Sterimol/B1: 2.5123  Sterimol/B2: 2.95121  Sterimol/B3: 3.59343
  Sterimol/B4: 6.05162  Sterimol/L: 20.894 
 
 Surface and Volume Properties
  Accessible surface: 574.624  Positive charged surface: 385.111  Negative charged surface: 189.513  Volume: 283.875
  Hydrophobic surface: 301.025  Hydrophilic surface: 273.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.