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


NCID-ZINC04706575

 MMsINC code: MMs02395115
Type: Ionized
Formula: C11H20NO5S-
SMILES:   [S-]CC[NH2+]C1C2OC(OCC2OC(OC)C1[O-])C
InChI:   InChI=1/C11H20NO5S/c1-6-15-5-7-10(16-6)8(12-3-4-18)9(13)11(14-2)17-7/h6-12,18H,3-5H2,1-2H3/q-1/t6-,7-,8-,9+,10-,11-/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)=36.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.349 g/mol  logS: -1.28124  SlogP: -1.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103976  Sterimol/B1: 2.45997  Sterimol/B2: 2.62151  Sterimol/B3: 4.01635
  Sterimol/B4: 9.33681  Sterimol/L: 13.7786 
 
 Surface and Volume Properties
  Accessible surface: 506.191  Positive charged surface: 345.09  Negative charged surface: 161.1  Volume: 253.5
  Hydrophobic surface: 337.192  Hydrophilic surface: 168.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs02395114
NCID-ZINC04706575