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PUBCHEM-ZINC06581746

 MMsINC code: MMs03807766
Type: Neutral
Formula: C18H15ClN2O2S
SMILES:   ClCc1ccc(cc1)CN1C=C(Sc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C18H15ClN2O2S/c19-10-13-6-8-14(9-7-13)11-21-12-16(17(22)20-18(21)23)24-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.849 g/mol  logS: -5.69509  SlogP: 4.6437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133029  Sterimol/B1: 2.41566  Sterimol/B2: 3.2877  Sterimol/B3: 4.42546
  Sterimol/B4: 8.70946  Sterimol/L: 14.289 
 
 Surface and Volume Properties
  Accessible surface: 576.588  Positive charged surface: 293.862  Negative charged surface: 282.726  Volume: 320.375
  Hydrophobic surface: 342.925  Hydrophilic surface: 233.663
 
 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.