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


OTAVA-ZINC01287003

 MMsINC code: MMs02560098
Type: Neutral
Formula: C14H14ClN3O3S
SMILES:   Clc1ccc(SCC(=O)NC=2N(C)C(=O)N(C)C(=O)C=2)cc1
InChI:   InChI=1/C14H14ClN3O3S/c1-17-11(7-13(20)18(2)14(17)21)16-12(19)8-22-10-5-3-9(15)4-6-10/h3-7H,8H2,1-2H3,(H,16,19)

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)=43.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.803 g/mol  logS: -4.27843  SlogP: 1.9135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356794  Sterimol/B1: 2.10057  Sterimol/B2: 2.12653  Sterimol/B3: 4.24749
  Sterimol/B4: 5.73871  Sterimol/L: 18.7177 
 
 Surface and Volume Properties
  Accessible surface: 554.486  Positive charged surface: 308.692  Negative charged surface: 245.794  Volume: 287.5
  Hydrophobic surface: 405.243  Hydrophilic surface: 149.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.