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


IBS-ZINC04073801

 MMsINC code: MMs01878480
Type: Neutral
Formula: C19H25N3OS
SMILES:   S=C(NC1C2CC(C1)CC2)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C19H25N3OS/c23-18-3-1-2-17-15-7-13(10-22(17)18)9-21(11-15)19(24)20-16-8-12-4-5-14(16)6-12/h1-3,12-16H,4-11H2,(H,20,24)/t12-,13-,14+,15+,16-/m0/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)=89.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -4.14766  SlogP: 2.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186226  Sterimol/B1: 2.67108  Sterimol/B2: 4.26828  Sterimol/B3: 4.67355
  Sterimol/B4: 7.34984  Sterimol/L: 12.8537 
 
 Surface and Volume Properties
  Accessible surface: 538.472  Positive charged surface: 378.249  Negative charged surface: 160.223  Volume: 332.375
  Hydrophobic surface: 469.589  Hydrophilic surface: 68.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.