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


PUBCHEM-ZINC05921842

 MMsINC code: MMs03444189
Type: Neutral
Formula: C9H18N2O3S
SMILES:   S(CCC(N)C(=O)NC(C(O)=O)C)CC
InChI:   InChI=1/C9H18N2O3S/c1-3-15-5-4-7(10)8(12)11-6(2)9(13)14/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7+/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)=34.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.32 g/mol  logS: -1.29838  SlogP: 0.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697019  Sterimol/B1: 2.51895  Sterimol/B2: 3.39341  Sterimol/B3: 3.99676
  Sterimol/B4: 6.02545  Sterimol/L: 15.9494 
 
 Surface and Volume Properties
  Accessible surface: 487.228  Positive charged surface: 333.108  Negative charged surface: 154.12  Volume: 223.875
  Hydrophobic surface: 230.296  Hydrophilic surface: 256.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03444190
PUBCHEM-ZINC05921842