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


NCID-ZINC01612701

 MMsINC code: MMs02262982
Type: Neutral
Formula: C11H13N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1C=C(CO)C(O)C1O)N
InChI:   InChI=1/C11H13N5O3S/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h1,3,5,7-8,17-19H,2H2,(H3,12,14,15,20)/t5-,7-,8+/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)=40.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.323 g/mol  logS: -2.41098  SlogP: -1.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143129  Sterimol/B1: 2.79968  Sterimol/B2: 3.79749  Sterimol/B3: 5.1165
  Sterimol/B4: 5.79793  Sterimol/L: 13.2098 
 
 Surface and Volume Properties
  Accessible surface: 489.437  Positive charged surface: 316.28  Negative charged surface: 173.157  Volume: 245.875
  Hydrophobic surface: 131.342  Hydrophilic surface: 358.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.