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


ACDBLOCKS-ZINC03734795

 MMsINC code: MMs00001640
Type: Tautomer
Formula: C10H15NS
SMILES:   s1c(ccc1C)C1NCCCC1
InChI:   InChI=1/C10H15NS/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6,9,11H,2-4,7H2,1H3/t9-/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)=13.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -1.99959  SlogP: 2.96662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997972  Sterimol/B1: 2.58681  Sterimol/B2: 2.82113  Sterimol/B3: 3.66699
  Sterimol/B4: 4.43544  Sterimol/L: 12.6548 
 
 Surface and Volume Properties
  Accessible surface: 392.442  Positive charged surface: 266.289  Negative charged surface: 126.152  Volume: 189.125
  Hydrophobic surface: 374.397  Hydrophilic surface: 18.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00001639
ACDBLOCKS-ZINC03734795