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


NCID-ZINC05217280

 MMsINC code: MMs02449746
Type: Neutral
Formula: C12H17ClN6O3S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(SCCCN)C(O)C1O
InChI:   InChI=1/C12H17ClN6O3S/c13-12-17-8(15)5-9(18-12)19(4-16-5)10-6(20)7(21)11(22-10)23-3-1-2-14/h4,6-7,10-11,20-21H,1-3,14H2,(H2,15,17,18)/t6-,7-,10-,11-/m0/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)=62.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.826 g/mol  logS: -3.26699  SlogP: -0.1839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635973  Sterimol/B1: 2.75689  Sterimol/B2: 3.52423  Sterimol/B3: 5.65659
  Sterimol/B4: 6.37757  Sterimol/L: 17.2533 
 
 Surface and Volume Properties
  Accessible surface: 588.823  Positive charged surface: 399.153  Negative charged surface: 189.67  Volume: 299.375
  Hydrophobic surface: 286.553  Hydrophilic surface: 302.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02449747
NCID-ZINC05217280