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


CHEMDIV-ZINC00205854

 MMsINC code: MMs00839578
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S1C(CC(O)=O)C(=O)N=C1Nc1ccc(cc1)C
InChI:   InChI=1/C12H12N2O3S/c1-7-2-4-8(5-3-7)13-12-14-11(17)9(18-12)6-10(15)16/h2-5,9H,6H2,1H3,(H,15,16)(H,13,14,17)/t9-/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)=26.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.61741  SlogP: 1.87962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329669  Sterimol/B1: 2.80336  Sterimol/B2: 2.84654  Sterimol/B3: 3.38386
  Sterimol/B4: 5.19972  Sterimol/L: 15.9606 
 
 Surface and Volume Properties
  Accessible surface: 480.044  Positive charged surface: 262.969  Negative charged surface: 217.075  Volume: 233.375
  Hydrophobic surface: 272.843  Hydrophilic surface: 207.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00839579
CHEMDIV-ZINC00205854