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


MAYBRIDGE-ZINC04323608

 MMsINC code: MMs02166047
Type: Neutral
Formula: C13H20N2S
SMILES:   S(Cc1cc(C)c(cc1)C)C1NC(CN1)C
InChI:   InChI=1/C13H20N2S/c1-9-4-5-12(6-10(9)2)8-16-13-14-7-11(3)15-13/h4-6,11,13-15H,7-8H2,1-3H3/t11-,13-/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)=17.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.383 g/mol  logS: -2.74458  SlogP: 2.66794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340685  Sterimol/B1: 3.09405  Sterimol/B2: 3.38126  Sterimol/B3: 3.55073
  Sterimol/B4: 5.00956  Sterimol/L: 15.3155 
 
 Surface and Volume Properties
  Accessible surface: 493.346  Positive charged surface: 331.032  Negative charged surface: 162.314  Volume: 249.25
  Hydrophobic surface: 390.283  Hydrophilic surface: 103.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02166048
MAYBRIDGE-ZINC04323608