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


ENAMINE-ZINC02640546

 MMsINC code: MMs01268769
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)c1[nH]ccc1)N(C)C2=O
InChI:   InChI=1/C17H17N3O2S2/c1-20-16(22)14-10-5-2-3-7-13(10)24-15(14)19-17(20)23-9-12(21)11-6-4-8-18-11/h4,6,8,18H,2-3,5,7,9H2,1H3

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)=35.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -4.88251  SlogP: 3.64414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131512  Sterimol/B1: 2.01395  Sterimol/B2: 2.89707  Sterimol/B3: 3.01781
  Sterimol/B4: 8.70809  Sterimol/L: 18.0967 
 
 Surface and Volume Properties
  Accessible surface: 591.526  Positive charged surface: 370.406  Negative charged surface: 221.121  Volume: 320.625
  Hydrophobic surface: 443.945  Hydrophilic surface: 147.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.