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


ENAMINE-ZINC04894657

 MMsINC code: MMs01562615
Type: Neutral
Formula: C17H22N3O3S2+
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)c1[nH+]ccn1-c1ccc(cc1C)C
InChI:   InChI=1/C17H21N3O3S2/c1-12-3-4-15(13(2)9-12)20-7-6-18-17(20)24-10-16(21)19-14-5-8-25(22,23)11-14/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3,(H,19,21)/p+1/t14-/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)=46.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.513 g/mol  logS: -4.57446  SlogP: 1.30364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873368  Sterimol/B1: 2.26161  Sterimol/B2: 3.90524  Sterimol/B3: 4.38649
  Sterimol/B4: 9.53702  Sterimol/L: 16.8592 
 
 Surface and Volume Properties
  Accessible surface: 628.165  Positive charged surface: 398.685  Negative charged surface: 229.48  Volume: 345.375
  Hydrophobic surface: 410.411  Hydrophilic surface: 217.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs01562616
ENAMINE-ZINC04894657