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


CHEMDIV-ZINC04676271

 MMsINC code: MMs00941519
Type: Ionized
Formula: C21H36N3O3S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC(C[NH+](CC)CC)C)c1ccc(cc1)C
InChI:   InChI=1/C21H35N3O3S/c1-5-23(6-2)16-18(4)15-22-21(25)19-11-13-24(14-12-19)28(26,27)20-9-7-17(3)8-10-20/h7-10,18-19H,5-6,11-16H2,1-4H3,(H,22,25)/p+1/t18-/m1/s1

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)=21.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.603 g/mol  logS: -3.18525  SlogP: 1.07272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633364  Sterimol/B1: 2.42436  Sterimol/B2: 4.99354  Sterimol/B3: 5.10084
  Sterimol/B4: 6.69113  Sterimol/L: 20.9565 
 
 Surface and Volume Properties
  Accessible surface: 734.773  Positive charged surface: 507.488  Negative charged surface: 227.284  Volume: 421.25
  Hydrophobic surface: 565.161  Hydrophilic surface: 169.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00941518
CHEMDIV-ZINC04676271