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CHEMBLOCK-ZINC01113285

MMsINC code: MMs00516706

Type: Neutral
Formula: C18H17N5O3S
SMILES:   S(CC(=O)NC(C(O)=O)(c1ccccc1)c1ccccc1)c1nnnn1C
InChI:   InChI=1/C18H17N5O3S/c1-23-17(20-21-22-23)27-12-15(24)19-18(16(25)26,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,19,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.432 g/mol  logS: -4.55682  SlogP: 2.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109604  Sterimol/B1: 4.505  Sterimol/B2: 4.69326  Sterimol/B3: 5.77756
  Sterimol/B4: 6.03137  Sterimol/L: 16.9153 
 
 Surface and Volume Properties
  Accessible surface: 618.959  Positive charged surface: 340.292  Negative charged surface: 244.436  Volume: 339
  Hydrophobic surface: 453.815  Hydrophilic surface: 165.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00516707
CHEMBLOCK-ZINC01113285