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


CHEMDIV-ZINC04971981

 MMsINC code: MMs00976708
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1ccnc1NC(=O)C1CCN(S(=O)(=O)c2c3ncccc3ccc2)CC1
InChI:   InChI=1/C18H18N4O3S2/c23-17(21-18-20-9-12-26-18)14-6-10-22(11-7-14)27(24,25)15-5-1-3-13-4-2-8-19-16(13)15/h1-5,8-9,12,14H,6-7,10-11H2,(H,20,21,23)

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)=52.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -3.66364  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205701  Sterimol/B1: 2.52272  Sterimol/B2: 4.72938  Sterimol/B3: 5.91716
  Sterimol/B4: 7.19155  Sterimol/L: 14.8675 
 
 Surface and Volume Properties
  Accessible surface: 591.046  Positive charged surface: 352.772  Negative charged surface: 233.833  Volume: 345.125
  Hydrophobic surface: 466.732  Hydrophilic surface: 124.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.