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ENAMINE-ZINC03286538

 MMsINC code: MMs01350769
Type: Neutral
Formula: C19H16N4O3S
SMILES:   s1c2c(nc1CCCC(OCN1N=Nc3c(cccc3)C1=O)=O)cccc2
InChI:   InChI=1/C19H16N4O3S/c24-18(11-5-10-17-20-15-8-3-4-9-16(15)27-17)26-12-23-19(25)13-6-1-2-7-14(13)21-22-23/h1-4,6-9H,5,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -4.29838  SlogP: 4.27437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0407553  Sterimol/B1: 3.0431  Sterimol/B2: 3.55318  Sterimol/B3: 4.43343
  Sterimol/B4: 6.31516  Sterimol/L: 19.7613 
 
 Surface and Volume Properties
  Accessible surface: 652.419  Positive charged surface: 362.853  Negative charged surface: 289.567  Volume: 340
  Hydrophobic surface: 550.589  Hydrophilic surface: 101.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.