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


NCID-ZINC05822833

 MMsINC code: MMs02502724
Type: Neutral
Formula: C12H15N3O4S2
SMILES:   s1nc(c2ncnc(SCC)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N3O4S2/c1-2-20-12-11-7(13-4-14-12)6(15-21-11)10-9(18)8(17)5(3-16)19-10/h4-5,8-10,16-18H,2-3H2,1H3/t5-,8+,9-,10+/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)=70.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.401 g/mol  logS: -2.27488  SlogP: 0.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568956  Sterimol/B1: 3.2166  Sterimol/B2: 3.30782  Sterimol/B3: 3.98802
  Sterimol/B4: 5.20127  Sterimol/L: 16.9601 
 
 Surface and Volume Properties
  Accessible surface: 541.458  Positive charged surface: 409.747  Negative charged surface: 131.711  Volume: 274.875
  Hydrophobic surface: 271.455  Hydrophilic surface: 270.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.