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MDPI-ZINC04235646

 MMsINC code: MMs02184530
Type: Neutral
Formula: C14H11N5OS
SMILES:   s1c2c(nc1/C(=N\Nc1cccnc1)/C(=O)N)cccc2
InChI:   InChI=1/C14H11N5OS/c15-13(20)12(19-18-9-4-3-7-16-8-9)14-17-10-5-1-2-6-11(10)21-14/h1-8,18H,(H2,15,20)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.342 g/mol  logS: -2.84306  SlogP: 1.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135678  Sterimol/B1: 2.57665  Sterimol/B2: 2.85048  Sterimol/B3: 3.29096
  Sterimol/B4: 7.55362  Sterimol/L: 16.525 
 
 Surface and Volume Properties
  Accessible surface: 524.26  Positive charged surface: 310.056  Negative charged surface: 214.204  Volume: 265
  Hydrophobic surface: 369.494  Hydrophilic surface: 154.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.