 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)C=2CC=CCC=2)C(C(=O)[O-])=C(OC)C1 |
| InChI: | InChI=1/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.1586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.402 g/mol | logS: -2.85277 | SlogP: -1.4021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0627631 | Sterimol/B1: 3.17354 | Sterimol/B2: 3.21311 | Sterimol/B3: 3.87986 | |||
| Sterimol/B4: 6.31145 | Sterimol/L: 16.2351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.007 | Positive charged surface: 333.184 | Negative charged surface: 223.469 | Volume: 321.625 | |||
| Hydrophobic surface: 294.499 | Hydrophilic surface: 294.508 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
