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


IBS-ZINC01860063

 MMsINC code: MMs01779043
Type: Neutral
Formula: C21H27N5O3S3
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CSC(=S)N(C)C2CCCCC2)cc1
InChI:   InChI=1/C21H27N5O3S3/c1-15-12-13-22-20(23-15)25-32(28,29)18-10-8-16(9-11-18)24-19(27)14-31-21(30)26(2)17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,24,27)(H,22,23,25)

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)=51.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.677 g/mol  logS: -7.12426  SlogP: 3.80692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352456  Sterimol/B1: 2.41685  Sterimol/B2: 2.47545  Sterimol/B3: 5.44527
  Sterimol/B4: 8.46174  Sterimol/L: 23.2022 
 
 Surface and Volume Properties
  Accessible surface: 776.808  Positive charged surface: 486.936  Negative charged surface: 289.872  Volume: 441.125
  Hydrophobic surface: 546.849  Hydrophilic surface: 229.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.