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


PUBCHEM-ZINC05651103

 MMsINC code: MMs03337366
Type: Neutral
Formula: C13H20ClN3O4S2
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C(C(CC)C)C
InChI:   InChI=1/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)/t7-,8+,13-/m1/s1

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)=-8.95613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.905 g/mol  logS: -4.2862  SlogP: 1.6995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151493  Sterimol/B1: 2.11146  Sterimol/B2: 3.12627  Sterimol/B3: 4.50146
  Sterimol/B4: 8.54969  Sterimol/L: 13.618 
 
 Surface and Volume Properties
  Accessible surface: 544.63  Positive charged surface: 280.053  Negative charged surface: 264.577  Volume: 306.625
  Hydrophobic surface: 266.209  Hydrophilic surface: 278.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03337367
PUBCHEM-ZINC05651103