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


CHEMBRIDGE-ZINC00300491

 MMsINC code: MMs00603807
Type: Neutral
Formula: C11H18N2S
SMILES:   S=C(NC12CC3CC(C1)CC(C2)C3)N
InChI:   InChI=1/C11H18N2S/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)/t7-,8+,9-,11-

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)=67.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.345 g/mol  logS: -3.57187  SlogP: 1.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298865  Sterimol/B1: 2.60595  Sterimol/B2: 3.63449  Sterimol/B3: 3.67341
  Sterimol/B4: 5.35466  Sterimol/L: 10.861 
 
 Surface and Volume Properties
  Accessible surface: 380.504  Positive charged surface: 283.308  Negative charged surface: 97.1961  Volume: 203.375
  Hydrophobic surface: 247.425  Hydrophilic surface: 133.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.