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ASINEX-ZINC00555884

 MMsINC code: MMs00139322
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(OC)=O
InChI:   InChI=1/C17H16N2O3S/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -3.69766  SlogP: 3.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327926  Sterimol/B1: 2.55412  Sterimol/B2: 2.90366  Sterimol/B3: 3.48121
  Sterimol/B4: 9.31456  Sterimol/L: 17.4444 
 
 Surface and Volume Properties
  Accessible surface: 594.894  Positive charged surface: 346.449  Negative charged surface: 242.469  Volume: 304.5
  Hydrophobic surface: 497.653  Hydrophilic surface: 97.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.