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


IBS-ZINC04650310

 MMsINC code: MMs01887758
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S=C1NC(=O)/C(=C/NCCCn2ccnc2)/C(=O)N1c1ccc(OC)cc1
InChI:   InChI=1/C18H19N5O3S/c1-26-14-5-3-13(4-6-14)23-17(25)15(16(24)21-18(23)27)11-19-7-2-9-22-10-8-20-12-22/h3-6,8,10-12,19H,2,7,9H2,1H3,(H,21,24,27)/b15-11+

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)=80.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -4.09276  SlogP: 1.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282631  Sterimol/B1: 2.41053  Sterimol/B2: 3.47877  Sterimol/B3: 3.71616
  Sterimol/B4: 7.02226  Sterimol/L: 22.0108 
 
 Surface and Volume Properties
  Accessible surface: 658.299  Positive charged surface: 443.742  Negative charged surface: 214.556  Volume: 350.75
  Hydrophobic surface: 446.764  Hydrophilic surface: 211.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01887759
IBS-ZINC04650310