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


CHEMDIV-ZINC04101130

 MMsINC code: MMs00926074
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)NCCC)c1ccccc1
InChI:   InChI=1/C17H18N4O3S2/c1-2-11-18-17(22)15(12-7-4-3-5-8-12)21-26(23,24)14-10-6-9-13-16(14)20-25-19-13/h3-10,15,21H,2,11H2,1H3,(H,18,22)/t15-/m1/s1

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)=109.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.20206  SlogP: 2.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120176  Sterimol/B1: 4.56326  Sterimol/B2: 4.90386  Sterimol/B3: 5.00956
  Sterimol/B4: 5.63909  Sterimol/L: 16.0754 
 
 Surface and Volume Properties
  Accessible surface: 568.306  Positive charged surface: 337.648  Negative charged surface: 230.659  Volume: 333
  Hydrophobic surface: 368.87  Hydrophilic surface: 199.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.