 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC(NC(=O)C)C(=O)[O-])c1nc(nc(n1)NCC)NC(C)C |
| InChI: | InChI=1/C13H22N6O3S/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19)/p-1/t9-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-53.7449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.416 g/mol | logS: -4.28759 | SlogP: -0.5296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0775926 | Sterimol/B1: 2.02578 | Sterimol/B2: 2.91506 | Sterimol/B3: 4.48182 | |||
| Sterimol/B4: 11.4874 | Sterimol/L: 14.9658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.838 | Positive charged surface: 407.409 | Negative charged surface: 219.428 | Volume: 315 | |||
| Hydrophobic surface: 324.16 | Hydrophilic surface: 302.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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 | ||||
|
