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IFLAB-ZINC04088464

 MMsINC code: MMs02015631
Type: Neutral
Formula: C17H11N3O3S
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc2c(cc1)C(=O)N(C)C2=O
InChI:   InChI=1/C17H11N3O3S/c1-20-16(22)11-4-3-10(7-12(11)17(20)23)19-15(21)9-2-5-13-14(6-9)24-8-18-13/h2-8H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.359 g/mol  logS: -4.58983  SlogP: 2.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012119  Sterimol/B1: 2.651  Sterimol/B2: 2.98514  Sterimol/B3: 3.50065
  Sterimol/B4: 4.83036  Sterimol/L: 19.1359 
 
 Surface and Volume Properties
  Accessible surface: 545.089  Positive charged surface: 309.3  Negative charged surface: 235.789  Volume: 291
  Hydrophobic surface: 365.656  Hydrophilic surface: 179.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.