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


NIH-ZINC04004655

 MMsINC code: MMs02526779
Type: Neutral
Formula: C21H29N5O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)c1cccc(C)c1C)c1[nH]cnc1
InChI:   InChI=1/C21H29N5O3S/c1-16-4-3-5-19(17(16)2)24-10-12-25(13-11-24)21(27)18-6-8-26(9-7-18)30(28,29)20-14-22-15-23-20/h3-5,14-15,18H,6-13H2,1-2H3,(H,22,23)

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)=117.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.561 g/mol  logS: -3.09434  SlogP: 1.77604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768257  Sterimol/B1: 3.26486  Sterimol/B2: 3.83799  Sterimol/B3: 5.53388
  Sterimol/B4: 6.55767  Sterimol/L: 19.6562 
 
 Surface and Volume Properties
  Accessible surface: 686.284  Positive charged surface: 486.724  Negative charged surface: 199.56  Volume: 402.25
  Hydrophobic surface: 552.927  Hydrophilic surface: 133.357
 
 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: no related molecules available.