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


PUBCHEM-ZINC05641006

 MMsINC code: MMs03332361
Type: Neutral
Formula: C7H12N2O2S
SMILES:   S(CCC1NC(=O)CNC1=O)C
InChI:   InChI=1/C7H12N2O2S/c1-12-3-2-5-7(11)8-4-6(10)9-5/h5H,2-4H2,1H3,(H,8,11)(H,9,10)/t5-/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)=58.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.251 g/mol  logS: -1.27817  SlogP: -0.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882831  Sterimol/B1: 2.93511  Sterimol/B2: 3.48459  Sterimol/B3: 4.11795
  Sterimol/B4: 4.53691  Sterimol/L: 12.2608 
 
 Surface and Volume Properties
  Accessible surface: 382.737  Positive charged surface: 241.133  Negative charged surface: 141.605  Volume: 169.875
  Hydrophobic surface: 192.83  Hydrophilic surface: 189.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.