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


CHEMDIV-ZINC04676271

 MMsINC code: MMs00941518
Type: Neutral
Formula: C21H35N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC(CN(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)/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)=39.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.595 g/mol  logS: -3.20964  SlogP: 2.48982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400258  Sterimol/B1: 2.46294  Sterimol/B2: 3.99731  Sterimol/B3: 5.80375
  Sterimol/B4: 5.84885  Sterimol/L: 22.223 
 
 Surface and Volume Properties
  Accessible surface: 726.91  Positive charged surface: 499.55  Negative charged surface: 227.36  Volume: 411.375
  Hydrophobic surface: 580.446  Hydrophilic surface: 146.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs00941519
CHEMDIV-ZINC04676271