logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC04956901

 MMsINC code: MMs01909495
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S(C(CCCC)C(O)=O)C1=[NH+]C([O-])=C(Cc2ccccc2)C(=O)N1
InChI:   InChI=1/C17H20N2O4S/c1-2-3-9-13(16(22)23)24-17-18-14(20)12(15(21)19-17)10-11-7-5-4-6-8-11/h4-8,13H,2-3,9-10H2,1H3,(H,22,23)(H2,18,19,20,21)/t13-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-7.49544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -5.30801  SlogP: 0.81417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914145  Sterimol/B1: 2.20404  Sterimol/B2: 4.46357  Sterimol/B3: 4.5909
  Sterimol/B4: 8.30307  Sterimol/L: 16.1405 
 
 Surface and Volume Properties
  Accessible surface: 594.869  Positive charged surface: 360.103  Negative charged surface: 234.766  Volume: 318.625
  Hydrophobic surface: 377.734  Hydrophilic surface: 217.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01909496
IBS-ZINC04956901