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


IBS-ZINC02434131

 MMsINC code: MMs01862879
Type: Neutral
Formula: C18H27N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC(C)C)nc2NCCOC
InChI:   InChI=1/C18H27N3O2S2/c1-6-18(4)9-12-13(10-23-18)25-16-14(12)15(19-7-8-22-5)20-17(21-16)24-11(2)3/h11H,6-10H2,1-5H3,(H,19,20,21)/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)=76.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -6.38977  SlogP: 4.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489581  Sterimol/B1: 3.08449  Sterimol/B2: 3.50709  Sterimol/B3: 3.72652
  Sterimol/B4: 8.99524  Sterimol/L: 17.1815 
 
 Surface and Volume Properties
  Accessible surface: 643.971  Positive charged surface: 458.061  Negative charged surface: 180.764  Volume: 365.5
  Hydrophobic surface: 468.463  Hydrophilic surface: 175.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.