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


NCID-ZINC01703017

 MMsINC code: MMs02332179
Type: Ionized
Formula: C18H14ClN6O2S-
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)Cc2ccc(S(=O)([O-])=[NH])cc2)cc1
InChI:   InChI=1/C18H14ClN6O2S/c19-13-3-5-14(6-4-13)24-17-16-18(22-10-21-17)25(11-23-16)9-12-1-7-15(8-2-12)28(20,26)27/h1-8,10-11H,9H2,(H2-,20,21,22,24,26,27)/q-1

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)=62.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.869 g/mol  logS: -6.05072  SlogP: 3.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076101  Sterimol/B1: 3.88411  Sterimol/B2: 3.95276  Sterimol/B3: 4.68217
  Sterimol/B4: 6.42879  Sterimol/L: 20.1561 
 
 Surface and Volume Properties
  Accessible surface: 644.129  Positive charged surface: 325.812  Negative charged surface: 318.316  Volume: 351
  Hydrophobic surface: 447.454  Hydrophilic surface: 196.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs02332178
NCID-ZINC01703017