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PUBCHEM-ZINC00424541

 MMsINC code: MMs02681551
Type: Neutral
Formula: C14H16N4O2S
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN1CCCC1=O
InChI:   InChI=1/C14H16N4O2S/c19-11-5-2-7-17(11)8-3-9-18-13(20)10-4-1-6-15-12(10)16-14(18)21/h1,4,6H,2-3,5,7-9H2,(H,15,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -2.62087  SlogP: 1.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892145  Sterimol/B1: 2.34001  Sterimol/B2: 3.5643  Sterimol/B3: 4.07689
  Sterimol/B4: 7.15847  Sterimol/L: 15.7858 
 
 Surface and Volume Properties
  Accessible surface: 526.673  Positive charged surface: 343.752  Negative charged surface: 182.921  Volume: 274
  Hydrophobic surface: 347.854  Hydrophilic surface: 178.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.