 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1c2c(ccc1)c(S(=O)(=O)[O-])ccc2N1C(=CC(N=C1S) (C)C)C |
| InChI: | InChI=1/C17H18N2O6S3/c1-10-9-17(2,3)18-16(26)19(10)12-7-8-13(27(20,21)22)11-5-4-6-14(15(11)12)28(23,24)25/h4-9H,1-3H3,(H,18,26)(H,20,21,22)(H,23,24,25)/p-2 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=95.8386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.521 g/mol | logS: -6.12322 | SlogP: 2.4362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149679 | Sterimol/B1: 2.40984 | Sterimol/B2: 4.9802 | Sterimol/B3: 6.1594 | |||
| Sterimol/B4: 7.44002 | Sterimol/L: 14.3736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.526 | Positive charged surface: 228.504 | Negative charged surface: 333.084 | Volume: 350.375 | |||
| Hydrophobic surface: 306.303 | Hydrophilic surface: 260.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
