 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC1CCCNC1=O)c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C12H14N2O5S/c15-11-9(5-3-7-13-11)14-20(18,19)10-6-2-1-4-8(10)12(16)17/h1-2,4,6,9,14H,3,5,7H2,(H,13,15)(H,16,17)/p-1/t9-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=0.118083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.311 g/mol | logS: -2.17766 | SlogP: -1.393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.233191 | Sterimol/B1: 2.86621 | Sterimol/B2: 3.56634 | Sterimol/B3: 5.68193 | |||
| Sterimol/B4: 6.18627 | Sterimol/L: 12.0347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 460.192 | Positive charged surface: 243.524 | Negative charged surface: 216.668 | Volume: 245.625 | |||
| Hydrophobic surface: 262.372 | Hydrophilic surface: 197.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
