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


NCID-ZINC01572158

 MMsINC code: MMs02231995
Type: Ionized
Formula: C16H23BrN5O3S2+
SMILES:   BrCCCNC(=O)c1nc(sc1)-c1nc(sc1)CCNC(=O)C([NH3+])C(O)C
InChI:   InChI=1/C16H22BrN5O3S2/c1-9(23)13(18)15(25)20-6-3-12-21-11(8-26-12)16-22-10(7-27-16)14(24)19-5-2-4-17/h7-9,13,23H,2-6,18H2,1H3,(H,19,24)(H,20,25)/p+1/t9-,13+/m0/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)=31.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.428 g/mol  logS: -3.20401  SlogP: 0.43137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160041  Sterimol/B1: 3.03773  Sterimol/B2: 3.95006  Sterimol/B3: 4.38185
  Sterimol/B4: 6.69259  Sterimol/L: 22.6174 
 
 Surface and Volume Properties
  Accessible surface: 745.696  Positive charged surface: 428.843  Negative charged surface: 316.853  Volume: 391.125
  Hydrophobic surface: 425.446  Hydrophilic surface: 320.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02231994
NCID-ZINC01572158