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


NCID-ZINC01732796

 MMsINC code: MMs02355409
Type: Neutral
Formula: C7H11N3O3S
SMILES:   S=C1NC(=O)CN1CCNCC(O)=O
InChI:   InChI=1/C7H11N3O3S/c11-5-4-10(7(14)9-5)2-1-8-3-6(12)13/h8H,1-4H2,(H,12,13)(H,9,11,14)

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)=24.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.249 g/mol  logS: -1.26917  SlogP: -1.6227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704435  Sterimol/B1: 2.2065  Sterimol/B2: 2.9711  Sterimol/B3: 3.06133
  Sterimol/B4: 6.18522  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 413.854  Positive charged surface: 253.414  Negative charged surface: 160.44  Volume: 187.25
  Hydrophobic surface: 130.364  Hydrophilic surface: 283.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.