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


OTAVA-ZINC05374724

 MMsINC code: MMs02594726
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(C(CC)C)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-4-10(2)14(17(23)24)19-15(21)12-7-5-11(6-8-12)9-13-16(22)20(3)18(25)26-13/h5-10,14H,4H2,1-3H3,(H,19,21)(H,23,24)/b13-9+/t10-,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)=89.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.62589  SlogP: 2.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604597  Sterimol/B1: 2.49985  Sterimol/B2: 3.76286  Sterimol/B3: 5.7651
  Sterimol/B4: 6.51753  Sterimol/L: 19.4199 
 
 Surface and Volume Properties
  Accessible surface: 633.436  Positive charged surface: 345.418  Negative charged surface: 288.018  Volume: 349.75
  Hydrophobic surface: 350.535  Hydrophilic surface: 282.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02594727
OTAVA-ZINC05374724