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PUBCHEM-ZINC06582027

 MMsINC code: MMs03807944
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)=87.403 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: 0.339093  Sterimol/B1: 2.1214  Sterimol/B2: 3.60943  Sterimol/B3: 4.80849
  Sterimol/B4: 7.26391  Sterimol/L: 11.915 
 
 Surface and Volume Properties
  Accessible surface: 467.618  Positive charged surface: 268.239  Negative charged surface: 199.379  Volume: 260
  Hydrophobic surface: 400.574  Hydrophilic surface: 67.044
 
 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.