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


IBS-ZINC06760563

 MMsINC code: MMs01971141
Type: Neutral
Formula: C17H20N4O4S2
SMILES:   s1ccnc1NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)CC1
InChI:   InChI=1/C17H20N4O4S2/c1-12(22)19-14-2-4-15(5-3-14)27(24,25)21-9-6-13(7-10-21)16(23)20-17-18-8-11-26-17/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,19,22)(H,18,20,23)

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)=54.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.503 g/mol  logS: -3.28455  SlogP: 2.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108386  Sterimol/B1: 2.90764  Sterimol/B2: 3.58959  Sterimol/B3: 4.01422
  Sterimol/B4: 9.29257  Sterimol/L: 16.6039 
 
 Surface and Volume Properties
  Accessible surface: 630.518  Positive charged surface: 382.565  Negative charged surface: 247.953  Volume: 348.875
  Hydrophobic surface: 454.842  Hydrophilic surface: 175.676
 
 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.