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IFLAB-ZINC05155385

 MMsINC code: MMs02077162
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C=1NC(=O)C(CC)=C(N=1)C
InChI:   InChI=1/C16H18N2O3S/c1-4-13-10(2)17-16(18-14(13)19)22-9-11-5-7-12(8-6-11)15(20)21-3/h5-8H,4,9H2,1-3H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.7024  SlogP: 3.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412643  Sterimol/B1: 3.05155  Sterimol/B2: 4.137  Sterimol/B3: 4.36733
  Sterimol/B4: 4.37621  Sterimol/L: 19.5669 
 
 Surface and Volume Properties
  Accessible surface: 581.421  Positive charged surface: 374.618  Negative charged surface: 206.803  Volume: 299.375
  Hydrophobic surface: 405.231  Hydrophilic surface: 176.19
 
 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.