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IFLAB-ZINC05154861

 MMsINC code: MMs02076620
Type: Tautomer
Formula: C15H14N2O3S
SMILES:   S(\C(=C(/O)\C)\C(=O)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H14N2O3S/c1-9(18)14(10(2)19)21-15-16-12(8-13(20)17-15)11-6-4-3-5-7-11/h3-8,18H,1-2H3,(H,16,17,20)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -4.37266  SlogP: 2.625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238893  Sterimol/B1: 2.24852  Sterimol/B2: 4.20801  Sterimol/B3: 6.95014
  Sterimol/B4: 7.14748  Sterimol/L: 12.7958 
 
 Surface and Volume Properties
  Accessible surface: 496.12  Positive charged surface: 245.97  Negative charged surface: 250.15  Volume: 272.625
  Hydrophobic surface: 334.626  Hydrophilic surface: 161.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02076619
IFLAB-ZINC05154861