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


NCID-ZINC01676138

 MMsINC code: MMs02311371
Type: Neutral
Formula: C11H14N4O2S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(CCC1)CO
InChI:   InChI=1/C11H14N4O2S/c16-4-7-2-1-3-8(17-7)15-6-14-9-10(15)12-5-13-11(9)18/h5-8,16H,1-4H2,(H,12,13,18)/t7-,8+/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)=62.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.325 g/mol  logS: -2.8784  SlogP: 1.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1048  Sterimol/B1: 2.19014  Sterimol/B2: 3.34545  Sterimol/B3: 4.38442
  Sterimol/B4: 5.3661  Sterimol/L: 14.1161 
 
 Surface and Volume Properties
  Accessible surface: 469.515  Positive charged surface: 317.063  Negative charged surface: 152.452  Volume: 233.875
  Hydrophobic surface: 254.972  Hydrophilic surface: 214.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.