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


CHEMBRIDGE-ZINC02887302

 MMsINC code: MMs00736146
Type: Neutral
Formula: C18H25N3OS
SMILES:   S(CC(=O)NC1C2CC(C1)CC2)c1nc(c2CCCCc2n1)C
InChI:   InChI=1/C18H25N3OS/c1-11-14-4-2-3-5-15(14)21-18(19-11)23-10-17(22)20-16-9-12-6-7-13(16)8-12/h12-13,16H,2-10H2,1H3,(H,20,22)/t12-,13+,16+/m1/s1

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)=54.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -5.05652  SlogP: 3.06066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286377  Sterimol/B1: 1.969  Sterimol/B2: 3.23337  Sterimol/B3: 3.78264
  Sterimol/B4: 6.76761  Sterimol/L: 19.0063 
 
 Surface and Volume Properties
  Accessible surface: 601.436  Positive charged surface: 433.35  Negative charged surface: 168.085  Volume: 325.25
  Hydrophobic surface: 502.799  Hydrophilic surface: 98.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.