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


IBS-ZINC04981083

 MMsINC code: MMs01910043
Type: Ionized
Formula: C20H25N4O3S+
SMILES:   s1c(/C(/O)=C/2\C(N(CCC[NH+](C)C)C(=O)C\2=O)c2cccnc2)c(nc1C)C
InChI:   InChI=1/C20H24N4O3S/c1-12-19(28-13(2)22-12)17(25)15-16(14-7-5-8-21-11-14)24(20(27)18(15)26)10-6-9-23(3)4/h5,7-8,11,16,25H,6,9-10H2,1-4H3/p+1/b17-15+/t16-/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)=64.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -2.00796  SlogP: 1.20674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747689  Sterimol/B1: 2.59428  Sterimol/B2: 5.07766  Sterimol/B3: 6.55036
  Sterimol/B4: 6.64099  Sterimol/L: 17.8285 
 
 Surface and Volume Properties
  Accessible surface: 675.171  Positive charged surface: 467.211  Negative charged surface: 207.96  Volume: 384.375
  Hydrophobic surface: 496.012  Hydrophilic surface: 179.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01910036
IBS-ZINC04981083