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


IBS-ZINC01815489

 MMsINC code: MMs01776691
Type: Ionized
Formula: C17H23N2O2S2+
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CCC[NH+](CC)CC)C1=S
InChI:   InChI=1/C17H22N2O2S2/c1-3-18(4-2)10-5-11-19-16(21)15(23-17(19)22)12-13-6-8-14(20)9-7-13/h6-9,12,20H,3-5,10-11H2,1-2H3/p+1/b15-12-

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)=28.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -4.60569  SlogP: 1.9082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589301  Sterimol/B1: 2.76071  Sterimol/B2: 4.58512  Sterimol/B3: 4.96214
  Sterimol/B4: 6.34318  Sterimol/L: 19.0495 
 
 Surface and Volume Properties
  Accessible surface: 638.629  Positive charged surface: 382.09  Negative charged surface: 256.539  Volume: 341.125
  Hydrophobic surface: 393.39  Hydrophilic surface: 245.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01776690
IBS-ZINC01815489