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


CHEMDIV-ZINC04959901

 MMsINC code: MMs00973819
Type: Ionized
Formula: C18H31N4O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C18H30N4O2S/c1-5-21(6-2)18(24)17(23)19-14(3)16(15-8-7-13-25-15)22-11-9-20(4)10-12-22/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,19,23)/p+1/t14-,16+/m0/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)=78.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -2.30612  SlogP: 0.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103869  Sterimol/B1: 2.18015  Sterimol/B2: 4.88749  Sterimol/B3: 6.08984
  Sterimol/B4: 6.68633  Sterimol/L: 17.3946 
 
 Surface and Volume Properties
  Accessible surface: 640.729  Positive charged surface: 464.815  Negative charged surface: 175.914  Volume: 374.875
  Hydrophobic surface: 513.862  Hydrophilic surface: 126.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00973818
CHEMDIV-ZINC04959901