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ENAMINE-ZINC03200613

 MMsINC code: MMs01304224
Type: Neutral
Formula: C13H14N4OS
SMILES:   s1c2cc(ccc2nc1N)C(=O)NNC=1CCCC=1
InChI:   InChI=1/C13H14N4OS/c14-13-15-10-6-5-8(7-11(10)19-13)12(18)17-16-9-3-1-2-4-9/h3,5-7,16H,1-2,4H2,(H2,14,15)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.348 g/mol  logS: -2.92185  SlogP: 2.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830854  Sterimol/B1: 2.56549  Sterimol/B2: 2.9074  Sterimol/B3: 3.17056
  Sterimol/B4: 5.0063  Sterimol/L: 17.6024 
 
 Surface and Volume Properties
  Accessible surface: 506.013  Positive charged surface: 297.946  Negative charged surface: 208.068  Volume: 250.375
  Hydrophobic surface: 320.873  Hydrophilic surface: 185.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.