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


ENAMINE-ZINC03398654

 MMsINC code: MMs01418654
Type: Neutral
Formula: C20H21N3O4S3
SMILES:   s1cc(c2c1N=C(SCC(=O)N(C)C1CCS(=O)(=O)C1)N(C)C2=O)-c1ccccc1
InChI:   InChI=1/C20H21N3O4S3/c1-22(14-8-9-30(26,27)12-14)16(24)11-29-20-21-18-17(19(25)23(20)2)15(10-28-18)13-6-4-3-5-7-13/h3-7,10,14H,8-9,11-12H2,1-2H3/t14-/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)=67.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.603 g/mol  logS: -6.05305  SlogP: 2.8669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271413  Sterimol/B1: 1.969  Sterimol/B2: 3.28456  Sterimol/B3: 3.83321
  Sterimol/B4: 8.07104  Sterimol/L: 21.6628 
 
 Surface and Volume Properties
  Accessible surface: 697.34  Positive charged surface: 395.308  Negative charged surface: 302.033  Volume: 394.875
  Hydrophobic surface: 537.657  Hydrophilic surface: 159.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.