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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CC[NH2+ ]CC1 |
| InChI: | InChI=1/C25H37N5O4S/c26-22(31)19(15-17-5-2-1-3-6-17)28-23(32)20-16-29(24(33)18-8-10-27-11-9-18)12-13-30(20)25(34)21-7-4-14-35-21/h4,7,14,17-20,27H,1-3,5-6,8-13,15-16H2,(H2,26,31)(H,28,32)/p+1/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.3959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.676 g/mol | logS: -4.95269 | SlogP: 0.315 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808022 | Sterimol/B1: 3.54222 | Sterimol/B2: 4.15258 | Sterimol/B3: 5.33423 | |||
| Sterimol/B4: 8.56828 | Sterimol/L: 17.1476 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.861 | Positive charged surface: 524.476 | Negative charged surface: 212.385 | Volume: 484.375 | |||
| Hydrophobic surface: 549.565 | Hydrophilic surface: 187.296 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
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