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


PUBCHEM-ZINC06485348

 MMsINC code: MMs03761486
Type: Neutral
Formula: C10H13N5O2S
SMILES:   S(CCC(NC1=NC=NC2=NC=NC12)C(O)=O)C
InChI:   InChI=1/C10H13N5O2S/c1-18-3-2-6(10(16)17)15-9-7-8(12-4-11-7)13-5-14-9/h4-7H,2-3H2,1H3,(H,16,17)(H,11,12,13,14,15)/t6-,7+/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)=47.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -2.58385  SlogP: 0.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164758  Sterimol/B1: 2.3272  Sterimol/B2: 4.29208  Sterimol/B3: 4.53139
  Sterimol/B4: 7.61296  Sterimol/L: 13.7229 
 
 Surface and Volume Properties
  Accessible surface: 480.537  Positive charged surface: 317.249  Negative charged surface: 163.288  Volume: 233.375
  Hydrophobic surface: 213.424  Hydrophilic surface: 267.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03761487
PUBCHEM-ZINC06485348