 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(=O)[O-])=C(C1)C |
| InChI: | InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,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)=90.618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.387 g/mol | logS: -3.30385 | SlogP: -0.7943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.081262 | Sterimol/B1: 3.12767 | Sterimol/B2: 3.36119 | Sterimol/B3: 4.08854 | |||
| Sterimol/B4: 6.18776 | Sterimol/L: 14.9535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.119 | Positive charged surface: 266.881 | Negative charged surface: 271.947 | Volume: 307 | |||
| Hydrophobic surface: 323.033 | Hydrophilic surface: 249.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
