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


NIH-ZINC00182259

 MMsINC code: MMs02520292
Type: Neutral
Formula: C15H19N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCN(CC2)C(=O)CCC)c2c1cccc2
InChI:   InChI=1/C15H19N3O3S/c1-2-5-14(19)17-8-10-18(11-9-17)15-12-6-3-4-7-13(12)22(20,21)16-15/h3-4,6-7H,2,5,8-11H2,1H3

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)=75.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -2.86101  SlogP: 1.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397488  Sterimol/B1: 3.50972  Sterimol/B2: 3.53005  Sterimol/B3: 3.577
  Sterimol/B4: 6.00178  Sterimol/L: 16.4641 
 
 Surface and Volume Properties
  Accessible surface: 541.893  Positive charged surface: 336.559  Negative charged surface: 205.334  Volume: 288.125
  Hydrophobic surface: 379.221  Hydrophilic surface: 162.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.