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


COMGENEX-ZINC06695502

 MMsINC code: MMs01187140
Type: Ionized
Formula: C21H30N5O2S+
SMILES:   S(Cc1oc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C21H29N5O2S/c1-3-25-8-10-26(11-9-25)19-12-15(2)23-21(24-19)29-14-17-6-7-18(28-17)20(27)22-13-16-4-5-16/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,22,27)/p+1

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)=46.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.57 g/mol  logS: -5.25972  SlogP: 1.80132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866954  Sterimol/B1: 3.65007  Sterimol/B2: 3.6668  Sterimol/B3: 5.73639
  Sterimol/B4: 8.76343  Sterimol/L: 19.1801 
 
 Surface and Volume Properties
  Accessible surface: 772.524  Positive charged surface: 559.309  Negative charged surface: 213.215  Volume: 411.5
  Hydrophobic surface: 555.169  Hydrophilic surface: 217.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01187139
COMGENEX-ZINC06695502