 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC1CC(N(CC1)C(=O)CSCC(=O)[O-])C(=O)NC(Cc1ccccc1)C( =O)N)c1ncn(c1)C |
| InChI: | InChI=1/C23H30N6O7S2/c1-28-11-19(25-14-28)38(35,36)27-16-7-8-29(20(30)12-37-13-21(31)32)18(10-16)23(34)26-17(22(24)33)9-15-5-3-2-4-6-15/h2-6,11,14,16-18,27H,7-10,12-13H2,1H3,(H2,24,33)(H,26,34)(H,31,32)/p-1/t16-,17+,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.6666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 565.652 g/mol | logS: -4.17998 | SlogP: -1.88693 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0882789 | Sterimol/B1: 2.85311 | Sterimol/B2: 5.17471 | Sterimol/B3: 6.5628 | |||
| Sterimol/B4: 8.70053 | Sterimol/L: 18.7009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.394 | Positive charged surface: 499.367 | Negative charged surface: 326.027 | Volume: 492.125 | |||
| Hydrophobic surface: 503.282 | Hydrophilic surface: 322.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
