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AURORAFEINCHEMIE-ZINC00343937

 MMsINC code: MMs00446553
Type: Neutral
Formula: C17H15NO2S
SMILES:   S(Cc1ccccc1)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C17H15NO2S/c1-18-14-10-6-5-9-13(14)15(19)16(17(18)20)21-11-12-7-3-2-4-8-12/h2-10,19H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -4.60861  SlogP: 4.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205982  Sterimol/B1: 2.16421  Sterimol/B2: 2.71593  Sterimol/B3: 3.29114
  Sterimol/B4: 7.28413  Sterimol/L: 16.7563 
 
 Surface and Volume Properties
  Accessible surface: 516.001  Positive charged surface: 309.809  Negative charged surface: 206.192  Volume: 280.25
  Hydrophobic surface: 429.517  Hydrophilic surface: 86.484
 
 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.