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IFLAB-ZINC05154850

 MMsINC code: MMs02076604
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(C(CC)C(OC)=O)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H16N2O3S/c1-3-12(14(19)20-2)21-15-16-11(9-13(18)17-15)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,16,17,18)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.71829  SlogP: 2.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17197  Sterimol/B1: 2.32151  Sterimol/B2: 5.38239  Sterimol/B3: 6.02787
  Sterimol/B4: 6.20286  Sterimol/L: 14.018 
 
 Surface and Volume Properties
  Accessible surface: 516.793  Positive charged surface: 308.554  Negative charged surface: 208.24  Volume: 283.5
  Hydrophobic surface: 361.367  Hydrophilic surface: 155.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.