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


PUBCHEM-ZINC00848822

 MMsINC code: MMs02739476
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1cc(nc1Nc1ccc(S(=O)(=O)N)cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C17H17N3O2S2/c1-11-3-8-15(12(2)9-11)16-10-23-17(20-16)19-13-4-6-14(7-5-13)24(18,21)22/h3-10H,1-2H3,(H,19,20)(H2,18,21,22)

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)=60.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -6.0462  SlogP: 3.81794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207164  Sterimol/B1: 2.62179  Sterimol/B2: 3.73372  Sterimol/B3: 3.78752
  Sterimol/B4: 4.45023  Sterimol/L: 19.4684 
 
 Surface and Volume Properties
  Accessible surface: 599.815  Positive charged surface: 317.196  Negative charged surface: 282.619  Volume: 318.625
  Hydrophobic surface: 431.781  Hydrophilic surface: 168.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02739477
PUBCHEM-ZINC00848822