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


CHEMDIV-ZINC06817305

 MMsINC code: MMs01040797
Type: Neutral
Formula: C16H22N4O4S
SMILES:   S(=O)(=O)(NCCN1CCCC1)c1cc2NC(=O)C(C)C(=O)Nc2cc1
InChI:   InChI=1/C16H22N4O4S/c1-11-15(21)18-13-5-4-12(10-14(13)19-16(11)22)25(23,24)17-6-9-20-7-2-3-8-20/h4-5,10-11,17H,2-3,6-9H2,1H3,(H,18,21)(H,19,22)/t11-/m0/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)=57.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.442 g/mol  logS: -2.30984  SlogP: 0.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985486  Sterimol/B1: 2.79516  Sterimol/B2: 2.84668  Sterimol/B3: 4.86662
  Sterimol/B4: 8.45753  Sterimol/L: 15.0784 
 
 Surface and Volume Properties
  Accessible surface: 579.556  Positive charged surface: 373  Negative charged surface: 206.556  Volume: 324.5
  Hydrophobic surface: 348.976  Hydrophilic surface: 230.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01040798
CHEMDIV-ZINC06817305