 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)c1ccccc1)C(=O)NC1CCCNC1=O)c1 ccccc1 |
| InChI: | InChI=1/C25H28N4O6S/c30-22(17-36(34,35)19-10-5-2-6-11-19)28-14-15-29(25(33)18-8-3-1-4-9-18)21(16-28)24(32)27-20-12-7-13-26-23(20)31/h1-6,8-11,20-21H,7,12-17H2,(H,26,31)(H,27,32)/t20-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=190.467 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.587 g/mol | logS: -4.47299 | SlogP: 0.2083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0677905 | Sterimol/B1: 2.45452 | Sterimol/B2: 3.15127 | Sterimol/B3: 4.57638 | |||
| Sterimol/B4: 12.2015 | Sterimol/L: 20.182 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.232 | Positive charged surface: 491.101 | Negative charged surface: 300.131 | Volume: 455.875 | |||
| Hydrophobic surface: 611.804 | Hydrophilic surface: 179.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.