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


NCID-ZINC05202771

 MMsINC code: MMs02448299
Type: Ionized
Formula: C13H16N5O4S-
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCC(=O)N)C(O)C1[O-]
InChI:   InChI=1/C13H16N5O4S/c1-23-12-8-11(15-4-16-12)18(5-17-8)13-10(21)9(20)6(22-13)2-3-7(14)19/h4-6,9-10,13,20H,2-3H2,1H3,(H2,14,19)/q-1/t6-,9+,10+,13-/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)=48.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.368 g/mol  logS: -2.89951  SlogP: -0.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546248  Sterimol/B1: 3.3704  Sterimol/B2: 3.55789  Sterimol/B3: 3.68967
  Sterimol/B4: 6.2762  Sterimol/L: 16.3992 
 
 Surface and Volume Properties
  Accessible surface: 551.225  Positive charged surface: 359.985  Negative charged surface: 191.24  Volume: 288
  Hydrophobic surface: 254.897  Hydrophilic surface: 296.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02448298
NCID-ZINC05202771