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


IBS-ZINC02402106

 MMsINC code: MMs01852283
Type: Neutral
Formula: C21H25N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCCCc1ccccc1)nc2N
InChI:   InChI=1/C21H25N3OS2/c1-3-21(2)12-15-16(13-25-21)27-19-17(15)18(22)23-20(24-19)26-11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,22,23,24)/t21-/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)=71.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.583 g/mol  logS: -7.54827  SlogP: 5.50614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288606  Sterimol/B1: 2.48513  Sterimol/B2: 3.57055  Sterimol/B3: 3.76858
  Sterimol/B4: 7.01903  Sterimol/L: 21.8721 
 
 Surface and Volume Properties
  Accessible surface: 678.178  Positive charged surface: 415.246  Negative charged surface: 257.366  Volume: 380.5
  Hydrophobic surface: 491.977  Hydrophilic surface: 186.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.