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


CHEMBRIDGE-ZINC01054328

 MMsINC code: MMs00654035
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c(C)c(C)c(C(=O)NCc2cccnc2)c1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C23H25N3O2S/c1-4-19(18-10-6-5-7-11-18)21(27)26-23-20(15(2)16(3)29-23)22(28)25-14-17-9-8-12-24-13-17/h5-13,19H,4,14H2,1-3H3,(H,25,28)(H,26,27)/t19-/m0/s1

Download   format file 
Drug Similarity  |  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)=93.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.22809  SlogP: 5.08864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869016  Sterimol/B1: 3.39472  Sterimol/B2: 3.86986  Sterimol/B3: 4.55709
  Sterimol/B4: 10.5582  Sterimol/L: 17.1708 
 
 Surface and Volume Properties
  Accessible surface: 698.366  Positive charged surface: 427.188  Negative charged surface: 271.178  Volume: 398.75
  Hydrophobic surface: 597.545  Hydrophilic surface: 100.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.