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


NIH-ZINC06530902

 MMsINC code: MMs02539621
Type: Neutral
Formula: C25H34N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)C1CCCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C25H34N4O3S/c30-25(28-18-16-27(17-19-28)22-8-2-1-3-9-22)21-11-14-29(15-12-21)33(31,32)23-10-4-6-20-7-5-13-26-24(20)23/h4-7,10,13,21-22H,1-3,8-9,11-12,14-19H2

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)=85.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.638 g/mol  logS: -3.78029  SlogP: 3.1124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107296  Sterimol/B1: 3.76894  Sterimol/B2: 5.14346  Sterimol/B3: 5.91432
  Sterimol/B4: 5.94038  Sterimol/L: 18.2037 
 
 Surface and Volume Properties
  Accessible surface: 715.908  Positive charged surface: 510.623  Negative charged surface: 200.845  Volume: 447.25
  Hydrophobic surface: 628.513  Hydrophilic surface: 87.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02539622
NIH-ZINC06530902