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


PUBCHEM-ZINC03025961

 MMsINC code: MMs02982069
Type: Neutral
Formula: C17H21ClN2OS2
SMILES:   Clc1cc(ccc1NC(=S)N(C(C)c1sccc1)CCOC)C
InChI:   InChI=1/C17H21ClN2OS2/c1-12-6-7-15(14(18)11-12)19-17(22)20(8-9-21-3)13(2)16-5-4-10-23-16/h4-7,10-11,13H,8-9H2,1-3H3,(H,19,22)/t13-/m1/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)=121.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.953 g/mol  logS: -6.02841  SlogP: 5.21182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137457  Sterimol/B1: 3.18549  Sterimol/B2: 5.68978  Sterimol/B3: 6.34162
  Sterimol/B4: 6.52863  Sterimol/L: 14.3655 
 
 Surface and Volume Properties
  Accessible surface: 604.423  Positive charged surface: 350.458  Negative charged surface: 253.965  Volume: 344.125
  Hydrophobic surface: 553.238  Hydrophilic surface: 51.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.