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IBS-ZINC06757187

 MMsINC code: MMs01968372
Type: Neutral
Formula: C18H13N3O2S2
SMILES:   S1c2c(N(CC(=O)Nc3scc(n3)-c3ccccc3)C1=O)cccc2
InChI:   InChI=1/C18H13N3O2S2/c22-16(10-21-14-8-4-5-9-15(14)25-18(21)23)20-17-19-13(11-24-17)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -5.97445  SlogP: 4.4809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609307  Sterimol/B1: 3.20933  Sterimol/B2: 3.99286  Sterimol/B3: 4.68496
  Sterimol/B4: 4.89968  Sterimol/L: 18.6316 
 
 Surface and Volume Properties
  Accessible surface: 593.479  Positive charged surface: 281.56  Negative charged surface: 311.919  Volume: 320.625
  Hydrophobic surface: 438.668  Hydrophilic surface: 154.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.