 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1N=CNc2n(cnc12)CCCCC(=O)Nc1cc(O)c(cc1)C(=O)[O-] |
| InChI: | InChI=1/C17H17N5O4S/c23-12-7-10(4-5-11(12)17(25)26)21-13(24)3-1-2-6-22-9-20-14-15(22)18-8-19-16(14)27/h4-5,7-9,23H,1-3,6H2,(H,21,24)(H,25,26)(H,18,19,27)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=38.4153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.412 g/mol | logS: -4.45321 | SlogP: 1.1569 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412121 | Sterimol/B1: 2.59014 | Sterimol/B2: 3.31435 | Sterimol/B3: 4.16528 | |||
| Sterimol/B4: 5.30478 | Sterimol/L: 21.6738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.312 | Positive charged surface: 358.31 | Negative charged surface: 279.002 | Volume: 335.375 | |||
| Hydrophobic surface: 317.041 | Hydrophilic surface: 320.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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 | ||||
|
