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


ENAMINE-ZINC06946713

 MMsINC code: MMs01716178
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(C(C(OCC)=O)c1ccccc1)c1nnc(n1CC)-c1cc(ccc1)C
InChI:   InChI=1/C21H23N3O2S/c1-4-24-19(17-13-9-10-15(3)14-17)22-23-21(24)27-18(20(25)26-5-2)16-11-7-6-8-12-16/h6-14,18H,4-5H2,1-3H3/t18-/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)=89.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -7.4906  SlogP: 5.03182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105306  Sterimol/B1: 2.43041  Sterimol/B2: 3.45661  Sterimol/B3: 5.81401
  Sterimol/B4: 7.57309  Sterimol/L: 18.8786 
 
 Surface and Volume Properties
  Accessible surface: 669.629  Positive charged surface: 414.934  Negative charged surface: 254.695  Volume: 372.5
  Hydrophobic surface: 554.368  Hydrophilic surface: 115.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.