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


PUBCHEM-ZINC02772971

 MMsINC code: MMs02921791
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cccc1C(=O)NC(CCC)C
InChI:   InChI=1/C10H15NOS/c1-3-5-8(2)11-10(12)9-6-4-7-13-9/h4,6-8H,3,5H2,1-2H3,(H,11,12)/t8-/m0/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)=9.72387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -2.70909  SlogP: 2.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867037  Sterimol/B1: 2.40276  Sterimol/B2: 2.95071  Sterimol/B3: 3.49331
  Sterimol/B4: 6.4662  Sterimol/L: 13.1378 
 
 Surface and Volume Properties
  Accessible surface: 423.339  Positive charged surface: 244.132  Negative charged surface: 179.207  Volume: 199.75
  Hydrophobic surface: 345.139  Hydrophilic surface: 78.2
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.