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


ENAMINE-ZINC03191905

 MMsINC code: MMs01301515
Type: Ionized
Formula: C14H15N2O2S2-
SMILES:   s1ccc(C)c1\C=N\CCc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C14H15N2O2S2/c1-11-7-9-19-14(11)10-16-8-6-12-2-4-13(5-3-12)20(15,17)18/h2-5,7,9-10H,6,8H2,1H3,(H-,15,17,18)/q-1/b16-10+

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)=46.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -3.53327  SlogP: 2.68969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450187  Sterimol/B1: 1.969  Sterimol/B2: 3.49821  Sterimol/B3: 3.79768
  Sterimol/B4: 6.16868  Sterimol/L: 18.3127 
 
 Surface and Volume Properties
  Accessible surface: 554.508  Positive charged surface: 266.279  Negative charged surface: 288.228  Volume: 278.625
  Hydrophobic surface: 431.31  Hydrophilic surface: 123.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:  
   
Parent related molecule:


MMs01301514
ENAMINE-ZINC03191905