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


ENAMINE-ZINC05858201

 MMsINC code: MMs01642686
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1SCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C17H21N3O3S2/c1-10-4-3-5-13(11(10)2)18-16(21)9-24-17-19-14-7-6-12(20(22)23)8-15(14)25-17/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,18,21)/t10-,11-,13+/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)=75.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -6.84406  SlogP: 4.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268307  Sterimol/B1: 2.42048  Sterimol/B2: 2.49379  Sterimol/B3: 4.31622
  Sterimol/B4: 6.19316  Sterimol/L: 20.4275 
 
 Surface and Volume Properties
  Accessible surface: 624.009  Positive charged surface: 334.252  Negative charged surface: 289.756  Volume: 338.25
  Hydrophobic surface: 410.687  Hydrophilic surface: 213.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.