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


ENAMINE-ZINC02642311

 MMsINC code: MMs01269632
Type: Neutral
Formula: C23H17ClN6O3S
SMILES:   Clc1ncccc1NC(=O)CSc1n2-c3c(cccc3)C(=O)N(c2nn1)c1cc(OC)ccc1
InChI:   InChI=1/C23H17ClN6O3S/c1-33-15-7-4-6-14(12-15)29-21(32)16-8-2-3-10-18(16)30-22(29)27-28-23(30)34-13-19(31)26-17-9-5-11-25-20(17)24/h2-12H,13H2,1H3,(H,26,31)

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)=167.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.947 g/mol  logS: -7.80271  SlogP: 4.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251085  Sterimol/B1: 2.37657  Sterimol/B2: 3.58689  Sterimol/B3: 5.43912
  Sterimol/B4: 10.0488  Sterimol/L: 22.136 
 
 Surface and Volume Properties
  Accessible surface: 749.735  Positive charged surface: 408.644  Negative charged surface: 341.091  Volume: 421.375
  Hydrophobic surface: 577.362  Hydrophilic surface: 172.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.