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


PUBCHEM-ZINC02037580

 MMsINC code: MMs02862056
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CSc1ccccc1
InChI:   InChI=1/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+/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)=134.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -4.46598  SlogP: 1.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430068  Sterimol/B1: 2.77109  Sterimol/B2: 2.82776  Sterimol/B3: 5.05381
  Sterimol/B4: 5.35597  Sterimol/L: 18.4923 
 
 Surface and Volume Properties
  Accessible surface: 595.745  Positive charged surface: 288.605  Negative charged surface: 282.802  Volume: 319.5
  Hydrophobic surface: 324.905  Hydrophilic surface: 270.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02862057
PUBCHEM-ZINC02037580