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


NCID-ZINC05665519

 MMsINC code: MMs02485872
Type: Neutral
Formula: C12H17ClN4O5S
SMILES:   Clc1ncnc2n(cnc12)C(SC)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C12H17ClN4O5S/c1-23-12(9(22)8(21)7(20)5(19)2-18)17-4-16-6-10(13)14-3-15-11(6)17/h3-5,7-9,12,18-22H,2H2,1H3/t5-,7-,8-,9+,12+/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)=113.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.81 g/mol  logS: -2.27141  SlogP: -1.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105545  Sterimol/B1: 2.53236  Sterimol/B2: 2.56392  Sterimol/B3: 4.61821
  Sterimol/B4: 8.17205  Sterimol/L: 16.9517 
 
 Surface and Volume Properties
  Accessible surface: 555.554  Positive charged surface: 327.273  Negative charged surface: 228.282  Volume: 297.625
  Hydrophobic surface: 279.914  Hydrophilic surface: 275.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.