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CHEMBLOCK-ZINC04632208

 MMsINC code: MMs00567291
Type: Neutral
Formula: C16H14N6O3S
SMILES:   S(CC(=O)NCc1cc2OCC(=O)Nc2cc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C16H14N6O3S/c23-12-5-25-11-3-9(1-2-10(11)22-12)4-17-13(24)6-26-16-14-15(19-7-18-14)20-8-21-16/h1-3,7-8H,4-6H2,(H,17,24)(H,22,23)(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.393 g/mol  logS: -5.14638  SlogP: 1.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381379  Sterimol/B1: 2.79813  Sterimol/B2: 2.87597  Sterimol/B3: 4.69148
  Sterimol/B4: 6.10579  Sterimol/L: 20.2333 
 
 Surface and Volume Properties
  Accessible surface: 615.333  Positive charged surface: 427.948  Negative charged surface: 187.386  Volume: 315.375
  Hydrophobic surface: 329.275  Hydrophilic surface: 286.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.