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IBS-ZINC04734347

 MMsINC code: MMs01890863
Type: Neutral
Formula: C16H11N5O2S
SMILES:   s1c2cc(ccc2nc1N)C(=O)N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C16H11N5O2S/c17-16-19-11-6-5-8(7-12(11)24-16)14(22)21-20-13-9-3-1-2-4-10(9)18-15(13)23/h1-7H,(H2,17,19)(H,21,22)(H,18,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.363 g/mol  logS: -5.19561  SlogP: 1.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00136617  Sterimol/B1: 2.23921  Sterimol/B2: 2.50597  Sterimol/B3: 2.58525
  Sterimol/B4: 7.4357  Sterimol/L: 17.4983 
 
 Surface and Volume Properties
  Accessible surface: 549.092  Positive charged surface: 277.712  Negative charged surface: 271.379  Volume: 288.75
  Hydrophobic surface: 292.755  Hydrophilic surface: 256.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.