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


ENAMINE-ZINC04252489

 MMsINC code: MMs01537392
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(C(C(=O)NC1CC1)C)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C14H17N3O2S/c1-8(13(18)15-9-3-4-9)20-14-16-11-6-5-10(19-2)7-12(11)17-14/h5-9H,3-4H2,1-2H3,(H,15,18)(H,16,17)/t8-/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)=52.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -4.53026  SlogP: 2.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308478  Sterimol/B1: 2.28472  Sterimol/B2: 3.52671  Sterimol/B3: 4.50202
  Sterimol/B4: 4.86552  Sterimol/L: 18.7969 
 
 Surface and Volume Properties
  Accessible surface: 546.864  Positive charged surface: 358.288  Negative charged surface: 188.576  Volume: 275.125
  Hydrophobic surface: 355.369  Hydrophilic surface: 191.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.