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


MAYBRIDGE-ZINC01026376

 MMsINC code: MMs02148504
Type: Neutral
Formula: C19H18N2O4S2
SMILES:   s1c(cc(NS(=O)(=O)c2ccc(cc2)C)c1C(=O)N)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O4S2/c1-12-3-9-15(10-4-12)27(23,24)21-16-11-17(26-18(16)19(20)22)13-5-7-14(25-2)8-6-13/h3-11,21H,1-2H3,(H2,20,22)

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)=60.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -6.02499  SlogP: 3.63182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155145  Sterimol/B1: 2.25265  Sterimol/B2: 2.4682  Sterimol/B3: 7.02592
  Sterimol/B4: 9.76855  Sterimol/L: 16.1615 
 
 Surface and Volume Properties
  Accessible surface: 631.246  Positive charged surface: 344.344  Negative charged surface: 286.902  Volume: 351.5
  Hydrophobic surface: 453.063  Hydrophilic surface: 178.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.