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


VITASM-ZINC04723229

 MMsINC code: MMs03960465
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S1\C(=N\C)\N(C)C(=O)C1CC(=O)NCc1ccccc1
InChI:   InChI=1/C14H17N3O2S/c1-15-14-17(2)13(19)11(20-14)8-12(18)16-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,18)/b15-14+/t11-/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)=46.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.15827  SlogP: 1.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485613  Sterimol/B1: 2.54897  Sterimol/B2: 3.1272  Sterimol/B3: 3.7703
  Sterimol/B4: 5.58279  Sterimol/L: 17.0362 
 
 Surface and Volume Properties
  Accessible surface: 542.107  Positive charged surface: 348.01  Negative charged surface: 194.097  Volume: 274.625
  Hydrophobic surface: 393.664  Hydrophilic surface: 148.443
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.