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CHEMDIV-ZINC00216002

MMsINC code: MMs00841846

Type: Neutral
Formula: C17H16N2O2S
SMILES:   S1CC(=O)Nc2cc(ccc12)C(=O)NCCc1ccccc1
InChI:   InChI=1/C17H16N2O2S/c20-16-11-22-15-7-6-13(10-14(15)19-16)17(21)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -4.73271  SlogP: 2.70327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363403  Sterimol/B1: 3.14594  Sterimol/B2: 3.60807  Sterimol/B3: 3.73355
  Sterimol/B4: 4.9343  Sterimol/L: 18.9675 
 
 Surface and Volume Properties
  Accessible surface: 566.056  Positive charged surface: 318.832  Negative charged surface: 247.224  Volume: 291.625
  Hydrophobic surface: 408.85  Hydrophilic surface: 157.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.