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CHEMSTAR-ZINC03207324

MMsINC code: MMs01085454

Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(Cc1ncccc1)C(=O)NCC(=O)c1ccccc1
InChI:   InChI=1/C15H14N2O2S/c18-14(12-6-2-1-3-7-12)10-17-15(19)20-11-13-8-4-5-9-16-13/h1-9H,10-11H2,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -3.57288  SlogP: 3.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253587  Sterimol/B1: 3.48045  Sterimol/B2: 3.48655  Sterimol/B3: 3.77376
  Sterimol/B4: 4.30199  Sterimol/L: 19.3031 
 
 Surface and Volume Properties
  Accessible surface: 545.004  Positive charged surface: 312.257  Negative charged surface: 232.747  Volume: 270
  Hydrophobic surface: 409.176  Hydrophilic surface: 135.828
 
 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.