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


PUBCHEM-ZINC06015118

 MMsINC code: MMs03489538
Type: Ionized
Formula: C23H35N4O4S+
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CC[NH+]1CCOCC1)NCC(C)C
InChI:   InChI=1/C23H34N4O4S/c1-16(2)14-24-23(32)27(6-5-26-7-9-31-10-8-26)15-18-11-17-12-20(29-3)21(30-4)13-19(17)25-22(18)28/h11-13,16H,5-10,14-15H2,1-4H3,(H,24,32)(H,25,28)/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)=82.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.623 g/mol  logS: -4.58265  SlogP: 0.7869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785357  Sterimol/B1: 2.93653  Sterimol/B2: 4.39542  Sterimol/B3: 5.24917
  Sterimol/B4: 10.9309  Sterimol/L: 16.3108 
 
 Surface and Volume Properties
  Accessible surface: 733.272  Positive charged surface: 582.701  Negative charged surface: 150.571  Volume: 455.5
  Hydrophobic surface: 563.636  Hydrophilic surface: 169.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03489537
PUBCHEM-ZINC06015118