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


COMGENEX-ZINC06833485

 MMsINC code: MMs01212801
Type: Neutral
Formula: C20H31N3O2S
SMILES:   S1C(C)C(=O)N(CCN(C(C)C)C(=O)NCCC)C1c1ccccc1C
InChI:   InChI=1/C20H31N3O2S/c1-6-11-21-20(25)22(14(2)3)12-13-23-18(24)16(5)26-19(23)17-10-8-7-9-15(17)4/h7-10,14,16,19H,6,11-13H2,1-5H3,(H,21,25)/t16-,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)=41.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.553 g/mol  logS: -4.3388  SlogP: 3.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170522  Sterimol/B1: 4.50794  Sterimol/B2: 4.77316  Sterimol/B3: 6.1133
  Sterimol/B4: 6.3456  Sterimol/L: 15.8711 
 
 Surface and Volume Properties
  Accessible surface: 639.148  Positive charged surface: 428.175  Negative charged surface: 210.973  Volume: 381.625
  Hydrophobic surface: 486.545  Hydrophilic surface: 152.603
 
 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.