 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc2NC(=O)C(=O)N c2cc1 |
| InChI: | InChI=1/C19H16N4O6S/c24-17-18(25)22-15-8-11(5-6-14(15)21-17)30(28,29)23-16(19(26)27)7-10-9-20-13-4-2-1-3-12(10)13/h1-6,8-9,16,20,23H,7H2,(H,21,24)(H,22,25)(H,26,27)/p-1/t16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.417 g/mol | logS: -4.15144 | SlogP: -0.30203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.277353 | Sterimol/B1: 2.14017 | Sterimol/B2: 3.5243 | Sterimol/B3: 5.22834 | |||
| Sterimol/B4: 8.39602 | Sterimol/L: 14.2873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.858 | Positive charged surface: 266.832 | Negative charged surface: 277.273 | Volume: 354 | |||
| Hydrophobic surface: 244.17 | Hydrophilic surface: 302.688 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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 | ||||
|
