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


IFLAB-ZINC02722919

 MMsINC code: MMs02002228
Type: Neutral
Formula: C18H20N4O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCCN1CCOCC1
InChI:   InChI=1/C18H20N4O3S/c1-12-3-2-5-22-15(12)20-17-13(18(22)24)11-14(26-17)16(23)19-4-6-21-7-9-25-10-8-21/h2-3,5,11H,4,6-10H2,1H3,(H,19,23)

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)=76.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -3.48307  SlogP: 1.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140759  Sterimol/B1: 1.969  Sterimol/B2: 2.99821  Sterimol/B3: 3.24011
  Sterimol/B4: 7.35168  Sterimol/L: 20.0161 
 
 Surface and Volume Properties
  Accessible surface: 633.106  Positive charged surface: 411.476  Negative charged surface: 221.63  Volume: 334.125
  Hydrophobic surface: 519.589  Hydrophilic surface: 113.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02002229
IFLAB-ZINC02722919