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


PUBCHEM-ZINC04772046

 MMsINC code: MMs03168655
Type: Ionized
Formula: C12H12N5O4S-
SMILES:   S=C1n2c(ncc2)-c2ncn(c2N1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H12N5O4S/c18-3-5-7(19)8(20)11(21-5)17-4-14-6-9-13-1-2-16(9)12(22)15-10(6)17/h1-2,4-5,7-8,11,18-19H,3H2,(H,15,22)/q-1/t5-,7+,8-,11+/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)=72.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -2.62502  SlogP: -0.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727665  Sterimol/B1: 2.46245  Sterimol/B2: 3.756  Sterimol/B3: 4.36802
  Sterimol/B4: 6.22591  Sterimol/L: 14.402 
 
 Surface and Volume Properties
  Accessible surface: 487.828  Positive charged surface: 286.386  Negative charged surface: 201.442  Volume: 261
  Hydrophobic surface: 231.357  Hydrophilic surface: 256.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  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:  
   
Parent related molecule:


MMs03168654
PUBCHEM-ZINC04772046