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


CHEMBRIDGE-ZINC02848118

 MMsINC code: MMs00726446
Type: Neutral
Formula: C12H15N5O2S3
SMILES:   s1c(nnc1SC(CC)C(=O)Nc1sccn1)NC(=O)CC
InChI:   InChI=1/C12H15N5O2S3/c1-3-7(9(19)15-10-13-5-6-20-10)21-12-17-16-11(22-12)14-8(18)4-2/h5-7H,3-4H2,1-2H3,(H,13,15,19)(H,14,16,18)/t7-/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)=44.4346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.483 g/mol  logS: -5.35423  SlogP: 2.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596697  Sterimol/B1: 2.14452  Sterimol/B2: 2.7768  Sterimol/B3: 4.6139
  Sterimol/B4: 10.2377  Sterimol/L: 15.6432 
 
 Surface and Volume Properties
  Accessible surface: 597.341  Positive charged surface: 338.182  Negative charged surface: 259.159  Volume: 301
  Hydrophobic surface: 377.617  Hydrophilic surface: 219.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.