 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC(CCCNC(=[NH2+])N)C(=O)N1CCC(CC1C(O)=O)C)c1c2NCC( Cc2ccc1)C |
| InChI: | InChI=1/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/p+1/t14-,15-,17-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-31.7292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.652 g/mol | logS: -3.63821 | SlogP: -0.90713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155768 | Sterimol/B1: 2.46819 | Sterimol/B2: 3.43052 | Sterimol/B3: 6.64758 | |||
| Sterimol/B4: 10.0615 | Sterimol/L: 18.7593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.66 | Positive charged surface: 540.138 | Negative charged surface: 208.522 | Volume: 476.75 | |||
| Hydrophobic surface: 392.655 | Hydrophilic surface: 356.005 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
