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


PUBCHEM-ZINC05159458

 MMsINC code: MMs03215283
Type: Neutral
Formula: C12H18N5O3S+
SMILES:   [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(C)C
InChI:   InChI=1/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,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)=70.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.374 g/mol  logS: -2.02672  SlogP: -0.9989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606111  Sterimol/B1: 3.1049  Sterimol/B2: 3.22415  Sterimol/B3: 3.23026
  Sterimol/B4: 6.78211  Sterimol/L: 15.4432 
 
 Surface and Volume Properties
  Accessible surface: 520.75  Positive charged surface: 401.888  Negative charged surface: 118.862  Volume: 274.125
  Hydrophobic surface: 229.495  Hydrophilic surface: 291.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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


MMs03215284
PUBCHEM-ZINC05159458