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


PUBCHEM-ZINC06175322

 MMsINC code: MMs03581457
Type: Ionized
Formula: C15H12N3O2S-
SMILES:   s1cc(c2c1ncnc2NC(C(=O)[O-])C)-c1ccccc1
InChI:   InChI=1/C15H13N3O2S/c1-9(15(19)20)18-13-12-11(10-5-3-2-4-6-10)7-21-14(12)17-8-16-13/h2-9H,1H3,(H,19,20)(H,16,17,18)/p-1/t9-/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)=55.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -5.67027  SlogP: 1.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150763  Sterimol/B1: 2.77475  Sterimol/B2: 3.70893  Sterimol/B3: 4.10204
  Sterimol/B4: 8.44113  Sterimol/L: 11.4849 
 
 Surface and Volume Properties
  Accessible surface: 488.362  Positive charged surface: 267.115  Negative charged surface: 216.685  Volume: 267.125
  Hydrophobic surface: 332.81  Hydrophilic surface: 155.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03581456
PUBCHEM-ZINC06175322