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


PUBCHEM-ZINC02948952

 MMsINC code: MMs02964941
Type: Neutral
Formula: C25H31N5OS
SMILES:   S=C1N=C(NCc2ccc(cc2)C(=O)NCCCN2CCCCCC2)c2c(N1)cccc2
InChI:   InChI=1/C25H31N5OS/c31-24(26-14-7-17-30-15-5-1-2-6-16-30)20-12-10-19(11-13-20)18-27-23-21-8-3-4-9-22(21)28-25(32)29-23/h3-4,8-13H,1-2,5-7,14-18H2,(H,26,31)(H2,27,28,29,32)

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)=66.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.623 g/mol  logS: -6.23724  SlogP: 4.1957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405237  Sterimol/B1: 2.33372  Sterimol/B2: 2.53239  Sterimol/B3: 7.51439
  Sterimol/B4: 7.65404  Sterimol/L: 23.0434 
 
 Surface and Volume Properties
  Accessible surface: 797.501  Positive charged surface: 519.654  Negative charged surface: 277.847  Volume: 445.25
  Hydrophobic surface: 626.361  Hydrophilic surface: 171.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02964942
PUBCHEM-ZINC02948952