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


OTAVA-ZINC04750100

 MMsINC code: MMs02586217
Type: Neutral
Formula: C16H19N3OS
SMILES:   s1c(cnc1NC(=O)CN1CCCC1)Cc1ccccc1
InChI:   InChI=1/C16H19N3OS/c20-15(12-19-8-4-5-9-19)18-16-17-11-14(21-16)10-13-6-2-1-3-7-13/h1-3,6-7,11H,4-5,8-10,12H2,(H,17,18,20)

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)=65.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -3.46446  SlogP: 2.76817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577519  Sterimol/B1: 2.45179  Sterimol/B2: 3.2616  Sterimol/B3: 4.49724
  Sterimol/B4: 5.54375  Sterimol/L: 17.4696 
 
 Surface and Volume Properties
  Accessible surface: 568.609  Positive charged surface: 393.05  Negative charged surface: 175.559  Volume: 293.5
  Hydrophobic surface: 500.391  Hydrophilic surface: 68.218
 
 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


MMs02586218
OTAVA-ZINC04750100