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PUBCHEM-ZINC04253206

 MMsINC code: MMs03107583
Type: Neutral
Formula: C18H13N3O3S2
SMILES:   s1c2c(nc1C(=O)\N=C/1\Sc3cc(ccc3N\1C)C(OC)=O)cccc2
InChI:   InChI=1/C18H13N3O3S2/c1-21-12-8-7-10(17(23)24-2)9-14(12)26-18(21)20-15(22)16-19-11-5-3-4-6-13(11)25-16/h3-9H,1-2H3/b20-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -5.26011  SlogP: 3.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064642  Sterimol/B1: 2.25316  Sterimol/B2: 3.9309  Sterimol/B3: 5.42325
  Sterimol/B4: 6.14565  Sterimol/L: 18.242 
 
 Surface and Volume Properties
  Accessible surface: 599.482  Positive charged surface: 320.173  Negative charged surface: 279.309  Volume: 328.25
  Hydrophobic surface: 432.744  Hydrophilic surface: 166.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.