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


COMGENEX-ZINC06728174

 MMsINC code: MMs01196276
Type: Neutral
Formula: C19H30N4O4S
SMILES:   s1ccnc1CNCCCN(C(=O)C1N(CCC1)C(=O)C)C(OC(C)(C)C)=O
InChI:   InChI=1/C19H30N4O4S/c1-14(24)22-10-5-7-15(22)17(25)23(18(26)27-19(2,3)4)11-6-8-20-13-16-21-9-12-28-16/h9,12,15,20H,5-8,10-11,13H2,1-4H3/t15-/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)=81.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -2.16726  SlogP: 2.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166817  Sterimol/B1: 2.49829  Sterimol/B2: 2.63449  Sterimol/B3: 7.03097
  Sterimol/B4: 10.0757  Sterimol/L: 17.3492 
 
 Surface and Volume Properties
  Accessible surface: 721.52  Positive charged surface: 500.739  Negative charged surface: 220.781  Volume: 394
  Hydrophobic surface: 580.822  Hydrophilic surface: 140.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01196277
COMGENEX-ZINC06728174