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


CHEMDIV-ZINC02498390

 MMsINC code: MMs00882026
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCCCOC(C)C
InChI:   InChI=1/C18H21N3O3S/c1-11(2)24-9-5-7-19-16(22)14-10-13-17(25-14)20-15-12(3)6-4-8-21(15)18(13)23/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,19,22)

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)=46.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.29253  SlogP: 3.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137814  Sterimol/B1: 1.98068  Sterimol/B2: 3.18881  Sterimol/B3: 3.47334
  Sterimol/B4: 7.50258  Sterimol/L: 21.3129 
 
 Surface and Volume Properties
  Accessible surface: 649.542  Positive charged surface: 392.58  Negative charged surface: 256.962  Volume: 336.625
  Hydrophobic surface: 504.519  Hydrophilic surface: 145.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.