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


ENAMINE-ZINC03262832

 MMsINC code: MMs01337744
Type: Ionized
Formula: C26H29N4O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCN(CC(=O)Nc1ccc(cc1)C)CC(=O)Nc1
ccc(cc1)C
InChI:   InChI=1/C26H30N4O4S/c1-19-3-9-22(10-4-19)28-25(31)17-30(18-26(32)29-23-11-5-20(2)6-12-23)16-15-21-7-13-24(14-8-21)35(27,33)34/h3-14H,15-18H2,1-2H3,(H4,27,28,29,31,32,33,34)/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)=105.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.608 g/mol  logS: -6.5095  SlogP: 3.39691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03221  Sterimol/B1: 2.05924  Sterimol/B2: 2.92283  Sterimol/B3: 3.96253
  Sterimol/B4: 12.3971  Sterimol/L: 22.0209 
 
 Surface and Volume Properties
  Accessible surface: 807.83  Positive charged surface: 435.211  Negative charged surface: 372.619  Volume: 470.375
  Hydrophobic surface: 650.724  Hydrophilic surface: 157.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01337743
ENAMINE-ZINC03262832