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


COMGENEX-ZINC06872354

 MMsINC code: MMs01219314
Type: Neutral
Formula: C20H30N2O3S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCC(C)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C20H30N2O3S/c1-13(2)10-17(19(24)21-11-14(3)4)22-18(23)12-26-20(22)15-6-8-16(25-5)9-7-15/h6-9,13-14,17,20H,10-12H2,1-5H3,(H,21,24)/t17-,20-/m1/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)=90.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -4.95959  SlogP: 3.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123619  Sterimol/B1: 2.33743  Sterimol/B2: 2.41009  Sterimol/B3: 6.38377
  Sterimol/B4: 8.73604  Sterimol/L: 17.3995 
 
 Surface and Volume Properties
  Accessible surface: 637.75  Positive charged surface: 436.461  Negative charged surface: 201.289  Volume: 379
  Hydrophobic surface: 469.125  Hydrophilic surface: 168.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.