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ENAMINE-ZINC05079627

 MMsINC code: MMs01584878
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1nc2c(cc1)cccc2)C
InChI:   InChI=1/C18H16N2O3S/c1-12(16-7-4-10-24-16)19-17(21)11-23-18(22)15-9-8-13-5-2-3-6-14(13)20-15/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -4.58242  SlogP: 3.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028904  Sterimol/B1: 2.13346  Sterimol/B2: 3.62984  Sterimol/B3: 5.21212
  Sterimol/B4: 5.97047  Sterimol/L: 19.439 
 
 Surface and Volume Properties
  Accessible surface: 609.956  Positive charged surface: 326.288  Negative charged surface: 278.573  Volume: 315.5
  Hydrophobic surface: 480.299  Hydrophilic surface: 129.657
 
 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.