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


PUBCHEM-ZINC05470290

 MMsINC code: MMs03279010
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(N\N=C(\C)/c1ccc(cc1)CCC)c1ccccc1
InChI:   InChI=1/C17H20N2O2S/c1-3-7-15-10-12-16(13-11-15)14(2)18-19-22(20,21)17-8-5-4-6-9-17/h4-6,8-13,19H,3,7H2,1-2H3/b18-14+

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)=92.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -5.32316  SlogP: 3.34157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599213  Sterimol/B1: 3.91509  Sterimol/B2: 3.95301  Sterimol/B3: 4.20737
  Sterimol/B4: 6.60582  Sterimol/L: 16.6123 
 
 Surface and Volume Properties
  Accessible surface: 581.449  Positive charged surface: 325.174  Negative charged surface: 256.275  Volume: 307.75
  Hydrophobic surface: 468.626  Hydrophilic surface: 112.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.