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ASINEX-ZINC00083277

 MMsINC code: MMs00071645
Type: Neutral
Formula: C17H18N2O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1cccnc1
InChI:   InChI=1/C17H18N2O3S/c1-2-22-17(21)14-12-7-3-4-8-13(12)23-16(14)19-15(20)11-6-5-9-18-10-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -3.85949  SlogP: 3.45084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402533  Sterimol/B1: 2.12383  Sterimol/B2: 2.50868  Sterimol/B3: 4.61266
  Sterimol/B4: 9.91087  Sterimol/L: 16.0796 
 
 Surface and Volume Properties
  Accessible surface: 576.953  Positive charged surface: 393.183  Negative charged surface: 183.77  Volume: 305.625
  Hydrophobic surface: 474.234  Hydrophilic surface: 102.719
 
 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.