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ASINEX-ZINC06679689

 MMsINC code: MMs00443691
Type: Neutral
Formula: C17H15N3O5S
SMILES:   s1c2c(N(CC(=O)Nc3ccccc3C(OC)=O)C(=O)N(C)C2=O)cc1
InChI:   InChI=1/C17H15N3O5S/c1-19-15(22)14-12(7-8-26-14)20(17(19)24)9-13(21)18-11-6-4-3-5-10(11)16(23)25-2/h3-8H,9H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.389 g/mol  logS: -3.91075  SlogP: 2.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132971  Sterimol/B1: 2.35531  Sterimol/B2: 2.46973  Sterimol/B3: 5.99549
  Sterimol/B4: 7.31169  Sterimol/L: 15.9496 
 
 Surface and Volume Properties
  Accessible surface: 587.54  Positive charged surface: 358.899  Negative charged surface: 228.641  Volume: 318.125
  Hydrophobic surface: 462.116  Hydrophilic surface: 125.424
 
 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.