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PUBCHEM-ZINC05571843

 MMsINC code: MMs03310360
Type: Neutral
Formula: C16H12N6O2S2
SMILES:   s1c2cc(ccc2nc1N)C(=O)NNC(=O)c1cc2nc(sc2cc1)N
InChI:   InChI=1/C16H12N6O2S2/c17-15-19-9-3-1-8(6-12(9)26-15)14(24)22-21-13(23)7-2-4-11-10(5-7)20-16(18)25-11/h1-6H,(H2,17,19)(H2,18,20)(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.444 g/mol  logS: -5.59886  SlogP: 2.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.03909e-07  Sterimol/B1: 2.18412  Sterimol/B2: 2.18692  Sterimol/B3: 3.02245
  Sterimol/B4: 5.5197  Sterimol/L: 22.2403 
 
 Surface and Volume Properties
  Accessible surface: 612.001  Positive charged surface: 315.447  Negative charged surface: 296.554  Volume: 320
  Hydrophobic surface: 307.518  Hydrophilic surface: 304.483
 
 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.