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


NCID-ZINC04829957

 MMsINC code: MMs02410706
Type: Ionized
Formula: C9H16NO2S-
SMILES:   S1CC(NC1C(CC)CC)C(=O)[O-]
InChI:   InChI=1/C9H17NO2S/c1-3-6(4-2)8-10-7(5-13-8)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/p-1/t7-,8+/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)=33.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -2.39641  SlogP: 0.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172318  Sterimol/B1: 2.10369  Sterimol/B2: 3.64964  Sterimol/B3: 4.04892
  Sterimol/B4: 7.0307  Sterimol/L: 11.1931 
 
 Surface and Volume Properties
  Accessible surface: 404.96  Positive charged surface: 260.561  Negative charged surface: 144.399  Volume: 198.625
  Hydrophobic surface: 232.318  Hydrophilic surface: 172.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02410705
NCID-ZINC04829957