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| SMILES: | s1cccc1C(=O)Nc1cc(OCC)c(NC(=O)CCC(=O)NCC[NH+]2CCOCC2)cc1OCC |
| InChI: | InChI=1/C25H34N4O6S/c1-3-34-20-17-19(28-25(32)22-6-5-15-36-22)21(35-4-2)16-18(20)27-24(31)8-7-23(30)26-9-10-29-11-13-33-14-12-29/h5-6,15-17H,3-4,7-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/p+1 |
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Potential Energy Epot(MMFF94)=83.4695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.643 g/mol | logS: -4.2202 | SlogP: 1.5478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0135853 | Sterimol/B1: 2.46527 | Sterimol/B2: 2.72082 | Sterimol/B3: 3.98374 | |||
| Sterimol/B4: 11.9382 | Sterimol/L: 26.6536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 897.185 | Positive charged surface: 648.618 | Negative charged surface: 248.568 | Volume: 491.5 | |||
| Hydrophobic surface: 686.83 | Hydrophilic surface: 210.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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