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ENAMINE-ZINC03164172

 MMsINC code: MMs01291985
Type: Neutral
Formula: C18H13N3O4S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)Nc2n[nH]c(c2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C18H13N3O4S/c1-10-8-16(21-20-10)19-18(23)11-6-7-13-15(9-11)26(24,25)14-5-3-2-4-12(14)17(13)22/h2-9H,1H3,(H2,19,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.385 g/mol  logS: -4.80742  SlogP: 2.34762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100455  Sterimol/B1: 2.49387  Sterimol/B2: 2.88083  Sterimol/B3: 3.86561
  Sterimol/B4: 6.05071  Sterimol/L: 18.965 
 
 Surface and Volume Properties
  Accessible surface: 573.296  Positive charged surface: 278.672  Negative charged surface: 294.624  Volume: 309.75
  Hydrophobic surface: 358.034  Hydrophilic surface: 215.262
 
 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: no related molecules available.