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


ENAMINE-ZINC06653777

 MMsINC code: MMs01693898
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1n(nc(c1)C1CC1)-c1ccccc1
InChI:   InChI=1/C21H22N4O3S/c22-29(27,28)18-10-6-15(7-11-18)12-13-23-21(26)20-14-19(16-8-9-16)24-25(20)17-4-2-1-3-5-17/h1-7,10-11,14,16H,8-9,12-13H2,(H,23,26)(H2,22,27,28)

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)=60.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.50871  SlogP: 2.36957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418346  Sterimol/B1: 2.56057  Sterimol/B2: 3.57348  Sterimol/B3: 3.84301
  Sterimol/B4: 11.1769  Sterimol/L: 19.1388 
 
 Surface and Volume Properties
  Accessible surface: 710.583  Positive charged surface: 393.599  Negative charged surface: 316.984  Volume: 378.75
  Hydrophobic surface: 482.776  Hydrophilic surface: 227.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01693899
ENAMINE-ZINC06653777