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


PUBCHEM-ZINC03873030

 MMsINC code: MMs03081669
Type: Neutral
Formula: C9H20N2O3S
SMILES:   S(=O)(=[NH])(CCC(N)(C(O)=O)C)CCCC
InChI:   InChI=1/C9H20N2O3S/c1-3-4-6-15(11,14)7-5-9(2,10)8(12)13/h11H,3-7,10H2,1-2H3,(H,12,13)/t9-,15+/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)=41.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.336 g/mol  logS: -1.0915  SlogP: 0.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676713  Sterimol/B1: 3.15587  Sterimol/B2: 3.28612  Sterimol/B3: 3.60042
  Sterimol/B4: 3.74323  Sterimol/L: 15.9196 
 
 Surface and Volume Properties
  Accessible surface: 467.134  Positive charged surface: 310.127  Negative charged surface: 157.008  Volume: 224.5
  Hydrophobic surface: 231.635  Hydrophilic surface: 235.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.