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


COMGENEX-ZINC05096417

 MMsINC code: MMs01174412
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CC=C)C(=O)NCC)c1ccccc1
InChI:   InChI=1/C21H25N3O2S/c1-3-12-23(21(26)22-4-2)15-19(25)24-13-10-18-17(11-14-27-18)20(24)16-8-6-5-7-9-16/h3,5-9,11,14,20H,1,4,10,12-13,15H2,2H3,(H,22,26)/t20-/m0/s1

Download   format file 
Drug Similarity  |  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)=62.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -3.9147  SlogP: 3.53517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145952  Sterimol/B1: 3.17978  Sterimol/B2: 4.5321  Sterimol/B3: 6.03725
  Sterimol/B4: 6.81875  Sterimol/L: 15.6361 
 
 Surface and Volume Properties
  Accessible surface: 664.038  Positive charged surface: 400.73  Negative charged surface: 263.308  Volume: 377.125
  Hydrophobic surface: 537.914  Hydrophilic surface: 126.124
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.