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


PUBCHEM-ZINC00986578

 MMsINC code: MMs02750001
Type: Neutral
Formula: C11H17N3O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)NCC(C)C)cc1
InChI:   InChI=1/C11H17N3O2S2/c1-8(2)7-13-11(17)14-9-3-5-10(6-4-9)18(12,15)16/h3-6,8H,7H2,1-2H3,(H2,12,15,16)(H2,13,14,17)

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)=44.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.408 g/mol  logS: -3.60219  SlogP: 1.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441865  Sterimol/B1: 2.10382  Sterimol/B2: 3.31659  Sterimol/B3: 4.43545
  Sterimol/B4: 4.59112  Sterimol/L: 16.999 
 
 Surface and Volume Properties
  Accessible surface: 515.14  Positive charged surface: 298.43  Negative charged surface: 216.71  Volume: 255.125
  Hydrophobic surface: 260.503  Hydrophilic surface: 254.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02750002
PUBCHEM-ZINC00986578