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IFLAB-ZINC00111801

 MMsINC code: MMs01973835
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CC(=O)c1cc(C)c(OC)cc1)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-10-8-11(5-6-13(10)21-2)12(20)9-23-16-17-15(18-19-16)14-4-3-7-22-14/h3-8H,9H2,1-2H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -6.16973  SlogP: 3.35672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00617296  Sterimol/B1: 2.38412  Sterimol/B2: 2.512  Sterimol/B3: 4.22014
  Sterimol/B4: 6.38418  Sterimol/L: 17.0858 
 
 Surface and Volume Properties
  Accessible surface: 589.038  Positive charged surface: 351.496  Negative charged surface: 237.542  Volume: 300.25
  Hydrophobic surface: 419.734  Hydrophilic surface: 169.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.