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


PUBCHEM-ZINC06763101

 MMsINC code: MMs03856532
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2ccc(cc2)C(C)C)[nH]n1
InChI:   InChI=1/C17H18N4OS2/c1-11(2)12-5-7-13(8-6-12)18-15(22)10-24-17-19-16(20-21-17)14-4-3-9-23-14/h3-9,11H,10H2,1-2H3,(H,18,22)(H,19,20,21)

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)=76.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -7.41552  SlogP: 4.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181517  Sterimol/B1: 2.48714  Sterimol/B2: 4.0204  Sterimol/B3: 4.16313
  Sterimol/B4: 6.1695  Sterimol/L: 20.8032 
 
 Surface and Volume Properties
  Accessible surface: 637.797  Positive charged surface: 361.103  Negative charged surface: 276.695  Volume: 332.5
  Hydrophobic surface: 435.709  Hydrophilic surface: 202.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.