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


PUBCHEM-ZINC03710275

 MMsINC code: MMs03053789
Type: Ionized
Formula: C18H26N2O2S+2
SMILES:   s1cc(cc1)C([NH+]1CCC[NH2+]CC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H24N2O2S/c1-21-16-5-4-14(12-17(16)22-2)18(15-6-11-23-13-15)20-9-3-7-19-8-10-20/h4-6,11-13,18-19H,3,7-10H2,1-2H3/p+2/t18-/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)=105.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -2.84751  SlogP: 0.8022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204553  Sterimol/B1: 2.3827  Sterimol/B2: 3.83713  Sterimol/B3: 6.05388
  Sterimol/B4: 9.42394  Sterimol/L: 14.2238 
 
 Surface and Volume Properties
  Accessible surface: 591.203  Positive charged surface: 462.673  Negative charged surface: 128.53  Volume: 339.625
  Hydrophobic surface: 515.84  Hydrophilic surface: 75.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03053788
PUBCHEM-ZINC03710275