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


PUBCHEM-ZINC05499939

 MMsINC code: MMs03287968
Type: Neutral
Formula: C12H17N5O4S
SMILES:   S(CC)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H17N5O4S/c1-2-22-12-15-9(13)6-10(16-12)17(4-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16)/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)=91.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.365 g/mol  logS: -2.91303  SlogP: -0.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440213  Sterimol/B1: 2.62915  Sterimol/B2: 2.99817  Sterimol/B3: 3.58991
  Sterimol/B4: 6.72134  Sterimol/L: 16.8555 
 
 Surface and Volume Properties
  Accessible surface: 542.107  Positive charged surface: 396.564  Negative charged surface: 145.543  Volume: 277.125
  Hydrophobic surface: 222.738  Hydrophilic surface: 319.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.