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


PUBCHEM-ZINC03730584

 MMsINC code: MMs03060846
Type: Neutral
Formula: C15H20N2S2
SMILES:   s1c(ccc1CC)C(N1CCNCC1)c1ccsc1
InChI:   InChI=1/C15H20N2S2/c1-2-13-3-4-14(19-13)15(12-5-10-18-11-12)17-8-6-16-7-9-17/h3-5,10-11,15-16H,2,6-9H2,1H3/t15-/m1/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)=66.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.471 g/mol  logS: -2.91559  SlogP: 3.46207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139818  Sterimol/B1: 3.82034  Sterimol/B2: 4.11906  Sterimol/B3: 4.33205
  Sterimol/B4: 7.64428  Sterimol/L: 13.3815 
 
 Surface and Volume Properties
  Accessible surface: 527.353  Positive charged surface: 352.352  Negative charged surface: 175.001  Volume: 286.875
  Hydrophobic surface: 472.82  Hydrophilic surface: 54.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03060847
PUBCHEM-ZINC03730584