 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(NCO)c1ccccc1 |
| InChI: | InChI=1/C17H21N3O5S/c1-17(2)12(16(24)25)20-14(23)11(15(20)26-17)19-13(22)10(18-8-21)9-6-4-3-5-7-9/h3-7,10-12,15,18,21H,8H2,1-2H3,(H,19,22)(H,24,25)/p-1/t10-,11-,12+,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.4105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.429 g/mol | logS: -2.94849 | SlogP: -1.3404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112102 | Sterimol/B1: 2.97683 | Sterimol/B2: 3.95117 | Sterimol/B3: 5.49785 | |||
| Sterimol/B4: 7.66196 | Sterimol/L: 14.0886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.307 | Positive charged surface: 322.907 | Negative charged surface: 265.153 | Volume: 340.5 | |||
| Hydrophobic surface: 339.079 | Hydrophilic surface: 276.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
