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IFLAB-ZINC04193571

 MMsINC code: MMs02027602
Type: Neutral
Formula: C19H13N5O2S2
SMILES:   s1c2c(-n3nnc(S(=O)(=O)c4ccccc4)c3N=C2Nc2ccccc2)cc1
InChI:   InChI=1/C19H13N5O2S2/c25-28(26,14-9-5-2-6-10-14)19-18-21-17(20-13-7-3-1-4-8-13)16-15(11-12-27-16)24(18)23-22-19/h1-12H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.478 g/mol  logS: -5.69591  SlogP: 3.6654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128507  Sterimol/B1: 2.49823  Sterimol/B2: 4.12033  Sterimol/B3: 4.44091
  Sterimol/B4: 10.4841  Sterimol/L: 14.1093 
 
 Surface and Volume Properties
  Accessible surface: 581.383  Positive charged surface: 229.012  Negative charged surface: 352.371  Volume: 344.875
  Hydrophobic surface: 458.218  Hydrophilic surface: 123.165
 
 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.