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


ENAMINE-ZINC00128042

 MMsINC code: MMs01224827
Type: Neutral
Formula: C17H18N3O3S-
SMILES:   S(C(C(=O)[O-])c1ccccc1)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C17H19N3O3S/c1-12-11-14(20-7-9-23-10-8-20)19-17(18-12)24-15(16(21)22)13-5-3-2-4-6-13/h2-6,11,15H,7-10H2,1H3,(H,21,22)/p-1/t15-/m1/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)=73.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -4.77861  SlogP: 1.30042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447929  Sterimol/B1: 1.969  Sterimol/B2: 3.24872  Sterimol/B3: 4.1139
  Sterimol/B4: 9.00991  Sterimol/L: 17.3823 
 
 Surface and Volume Properties
  Accessible surface: 595.957  Positive charged surface: 370.054  Negative charged surface: 225.903  Volume: 320.125
  Hydrophobic surface: 454.365  Hydrophilic surface: 141.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01224828
ENAMINE-ZINC00128042