 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])CSCC=C |
| InChI: | InChI=1/C11H13ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H-,13,16,17)/q-1/t11-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-6.2801 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.893 g/mol | logS: -3.52229 | SlogP: 1.2607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0926377 | Sterimol/B1: 2.5101 | Sterimol/B2: 3.26303 | Sterimol/B3: 4.20746 | |||
| Sterimol/B4: 7.47449 | Sterimol/L: 16.0379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.671 | Positive charged surface: 225.051 | Negative charged surface: 329.62 | Volume: 293.5 | |||
| Hydrophobic surface: 258.422 | Hydrophilic surface: 296.249 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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 | ||||
|
