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IBS-ZINC00517569

 MMsINC code: MMs01743819
Type: Neutral
Formula: C12H9N5O2S
SMILES:   S=C1NC(=O)c2nc3c(nc2N1)cc(NC(=O)C)cc3
InChI:   InChI=1/C12H9N5O2S/c1-5(18)13-6-2-3-7-8(4-6)15-10-9(14-7)11(19)17-12(20)16-10/h2-4H,1H3,(H,13,18)(H2,15,16,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.303 g/mol  logS: -3.14569  SlogP: 1.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00885233  Sterimol/B1: 2.52195  Sterimol/B2: 2.58085  Sterimol/B3: 3.81863
  Sterimol/B4: 6.0004  Sterimol/L: 15.6305 
 
 Surface and Volume Properties
  Accessible surface: 478.115  Positive charged surface: 247.915  Negative charged surface: 230.199  Volume: 237.25
  Hydrophobic surface: 186.09  Hydrophilic surface: 292.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.