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PUBCHEM-ZINC06582029

 MMsINC code: MMs03807945
Type: Neutral
Formula: C16H13NO2S
SMILES:   S1(=O)CCN2C1(c1c(cccc1)C2=O)c1ccccc1
InChI:   InChI=1/C16H13NO2S/c18-15-13-8-4-5-9-14(13)16(12-6-2-1-3-7-12)17(15)10-11-20(16)19/h1-9H,10-11H2/t16-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.351 g/mol  logS: -3.78077  SlogP: 2.4173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341729  Sterimol/B1: 2.13773  Sterimol/B2: 3.45359  Sterimol/B3: 5.22396
  Sterimol/B4: 7.2711  Sterimol/L: 11.8559 
 
 Surface and Volume Properties
  Accessible surface: 465.991  Positive charged surface: 272.814  Negative charged surface: 193.177  Volume: 257
  Hydrophobic surface: 405.252  Hydrophilic surface: 60.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.