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


CHEMDIV-ZINC04043699

 MMsINC code: MMs00924119
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(O)=O)C
InChI:   InChI=1/C19H20N2O4S/c1-26-12-11-16(19(24)25)21-18(23)14-9-5-6-10-15(14)20-17(22)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=93.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.69049  SlogP: 2.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189538  Sterimol/B1: 2.01767  Sterimol/B2: 4.38512  Sterimol/B3: 7.32275
  Sterimol/B4: 8.19328  Sterimol/L: 16.3592 
 
 Surface and Volume Properties
  Accessible surface: 654.343  Positive charged surface: 361.805  Negative charged surface: 292.538  Volume: 343.875
  Hydrophobic surface: 476.251  Hydrophilic surface: 178.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00924120
CHEMDIV-ZINC04043699