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


PUBCHEM-ZINC05818643

 MMsINC code: MMs03397777
Type: Neutral
Formula: C12H13N3O2S
SMILES:   s1ccc(C)c1C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C12H13N3O2S/c1-6-2-3-18-11(6)10-9-7(13-5-14-9)4-8(15-10)12(16)17/h2-3,5,8,10,15H,4H2,1H3,(H,13,14)(H,16,17)/t8-,10-/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)=75.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -1.95019  SlogP: 1.56339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245688  Sterimol/B1: 2.12681  Sterimol/B2: 3.11742  Sterimol/B3: 5.71072
  Sterimol/B4: 6.08903  Sterimol/L: 11.4403 
 
 Surface and Volume Properties
  Accessible surface: 450.202  Positive charged surface: 296.681  Negative charged surface: 153.521  Volume: 231
  Hydrophobic surface: 313.139  Hydrophilic surface: 137.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.