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CHEMBLOCK-ZINC04751263

 MMsINC code: MMs00576517
Type: Neutral
Formula: C17H14N4O3S
SMILES:   s1c(C)c(nc1NC(=O)COC(=O)c1nccnc1)-c1ccccc1
InChI:   InChI=1/C17H14N4O3S/c1-11-15(12-5-3-2-4-6-12)21-17(25-11)20-14(22)10-24-16(23)13-9-18-7-8-19-13/h2-9H,10H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -3.57962  SlogP: 2.70402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863555  Sterimol/B1: 2.24189  Sterimol/B2: 2.3225  Sterimol/B3: 3.05761
  Sterimol/B4: 6.82241  Sterimol/L: 20.7169 
 
 Surface and Volume Properties
  Accessible surface: 610.185  Positive charged surface: 389.726  Negative charged surface: 220.458  Volume: 315.5
  Hydrophobic surface: 459.407  Hydrophilic surface: 150.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.