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


CHEMSTAR-ZINC04553997

 MMsINC code: MMs01117678
Type: Ionized
Formula: C19H24N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1cc(ccc1O)C)CC[NH+](C2)C(C)C
InChI:   InChI=1/C19H23N3O2S/c1-10(2)22-7-6-12-15(9-22)25-19-16(12)18(24)20-17(21-19)13-8-11(3)4-5-14(13)23/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)/p+1/t17-/m1/s1

Download   format file 
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)=20.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -3.95823  SlogP: 2.90229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468847  Sterimol/B1: 3.52165  Sterimol/B2: 3.64388  Sterimol/B3: 3.86713
  Sterimol/B4: 4.75383  Sterimol/L: 18.9428 
 
 Surface and Volume Properties
  Accessible surface: 605.785  Positive charged surface: 400.134  Negative charged surface: 205.651  Volume: 345.375
  Hydrophobic surface: 455.718  Hydrophilic surface: 150.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01117677
CHEMSTAR-ZINC04553997