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


MAYBRIDGE-ZINC01034456

 MMsINC code: MMs02150830
Type: Neutral
Formula: C12H18N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)NC2CCCCNC2=O)cc1C
InChI:   InChI=1/C12H18N2O3S2/c1-8-7-11(9(2)18-8)19(16,17)14-10-5-3-4-6-13-12(10)15/h7,10,14H,3-6H2,1-2H3,(H,13,15)/t10-/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)=31.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.419 g/mol  logS: -2.43011  SlogP: 1.31194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237497  Sterimol/B1: 2.1489  Sterimol/B2: 4.06854  Sterimol/B3: 4.60735
  Sterimol/B4: 7.34549  Sterimol/L: 11.9948 
 
 Surface and Volume Properties
  Accessible surface: 491.042  Positive charged surface: 287.065  Negative charged surface: 203.977  Volume: 262.75
  Hydrophobic surface: 362.655  Hydrophilic surface: 128.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.