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


IFLAB-ZINC00135385

 MMsINC code: MMs01974845
Type: Ionized
Formula: C18H22N3O2S-
SMILES:   S(CC(=O)[O-])c1nnc(n1CC(C)=C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H23N3O2S/c1-12(2)10-21-16(19-20-17(21)24-11-15(22)23)13-6-8-14(9-7-13)18(3,4)5/h6-9H,1,10-11H2,2-5H3,(H,22,23)/p-1

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)=64.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -6.97524  SlogP: 2.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813958  Sterimol/B1: 2.83392  Sterimol/B2: 2.98341  Sterimol/B3: 4.5417
  Sterimol/B4: 6.4763  Sterimol/L: 17.6363 
 
 Surface and Volume Properties
  Accessible surface: 606.017  Positive charged surface: 338.853  Negative charged surface: 267.164  Volume: 339.125
  Hydrophobic surface: 364.646  Hydrophilic surface: 241.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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
  search links for this molecule:  
   
Parent related molecule:


MMs01974844
IFLAB-ZINC00135385