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


COMGENEX-ZINC06872991

 MMsINC code: MMs01219778
Type: Neutral
Formula: C20H31N3O2S
SMILES:   S1C(CC)C(=O)N(CCCN(C(=O)NC(C)C)C)C1c1ccccc1C
InChI:   InChI=1/C20H31N3O2S/c1-6-17-18(24)23(13-9-12-22(5)20(25)21-14(2)3)19(26-17)16-11-8-7-10-15(16)4/h7-8,10-11,14,17,19H,6,9,12-13H2,1-5H3,(H,21,25)/t17-,19+/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)=32.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.553 g/mol  logS: -4.21336  SlogP: 3.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130239  Sterimol/B1: 2.26001  Sterimol/B2: 2.81718  Sterimol/B3: 5.71162
  Sterimol/B4: 9.4403  Sterimol/L: 16.9478 
 
 Surface and Volume Properties
  Accessible surface: 685.992  Positive charged surface: 471.461  Negative charged surface: 214.532  Volume: 383.625
  Hydrophobic surface: 545.96  Hydrophilic surface: 140.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.