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


CHEMDIV-ZINC02958954

 MMsINC code: MMs00898396
Type: Neutral
Formula: C18H22N4O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N)CS(=O)(=O)C2
InChI:   InChI=1/C18H22N4O4S2/c19-16(23)11-5-7-22(8-6-11)17(24)12-1-3-13(4-2-12)20-18-21-14-9-28(25,26)10-15(14)27-18/h1-4,11,14-15H,5-10H2,(H2,19,23)(H,20,21)/t14-,15+/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)=87.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.53 g/mol  logS: -3.76599  SlogP: 0.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601444  Sterimol/B1: 2.52945  Sterimol/B2: 2.56424  Sterimol/B3: 5.22348
  Sterimol/B4: 6.7487  Sterimol/L: 18.6989 
 
 Surface and Volume Properties
  Accessible surface: 647.065  Positive charged surface: 399.843  Negative charged surface: 247.222  Volume: 358.25
  Hydrophobic surface: 371.95  Hydrophilic surface: 275.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.