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


MAYBRIDGE-ZINC00144714

 MMsINC code: MMs02140330
Type: Tautomer
Formula: C16H25N3S
SMILES:   S(Cc1c(C)c(C)c(C)c(C)c1C)C=1NCN(CN=1)C
InChI:   InChI=1/C16H25N3S/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16/h7-9H2,1-6H3,(H,17,18)

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)=33.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.463 g/mol  logS: -4.50095  SlogP: 3.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516271  Sterimol/B1: 3.62493  Sterimol/B2: 3.67433  Sterimol/B3: 4.75276
  Sterimol/B4: 4.7565  Sterimol/L: 16.3458 
 
 Surface and Volume Properties
  Accessible surface: 549.657  Positive charged surface: 399.316  Negative charged surface: 150.341  Volume: 303.375
  Hydrophobic surface: 457.317  Hydrophilic surface: 92.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02140329
MAYBRIDGE-ZINC00144714