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


OTAVA-ZINC05332638

 MMsINC code: MMs02592032
Type: Ionized
Formula: C17H14N3O2S-
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C17H15N3O2S/c21-17(22)10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)23-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,21,22)(H,18,19,20)/p-1

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)=41.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -5.80291  SlogP: 2.67714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305709  Sterimol/B1: 2.53012  Sterimol/B2: 3.45675  Sterimol/B3: 5.13279
  Sterimol/B4: 6.30459  Sterimol/L: 15.0479 
 
 Surface and Volume Properties
  Accessible surface: 540.065  Positive charged surface: 308.501  Negative charged surface: 226.882  Volume: 291.625
  Hydrophobic surface: 377.311  Hydrophilic surface: 162.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02592031
OTAVA-ZINC05332638