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


MAYBRIDGE-ZINC01040201

 MMsINC code: MMs02153621
Type: Neutral
Formula: C20H18N4O3S
SMILES:   S(=O)(C)c1cccc(N2c3nc[nH]c3C(=O)N(Cc3ccccc3)C2=O)c1C
InChI:   InChI=1/C20H18N4O3S/c1-13-15(9-6-10-16(13)28(2)27)24-18-17(21-12-22-18)19(25)23(20(24)26)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22)/t28-/m1/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)=80.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -4.83672  SlogP: 3.63602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183131  Sterimol/B1: 2.80802  Sterimol/B2: 4.94803  Sterimol/B3: 5.51374
  Sterimol/B4: 7.01273  Sterimol/L: 14.1651 
 
 Surface and Volume Properties
  Accessible surface: 603.761  Positive charged surface: 375.689  Negative charged surface: 228.072  Volume: 353
  Hydrophobic surface: 457.433  Hydrophilic surface: 146.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.