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| SMILES: | s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)NCC[NH+]1CCOCC1)C1 (C(C2)C(CO)(C)C(O)CC1)C |
| InChI: | InChI=1/C33H48N4O5S/c1-31(2,3)22-8-6-21(7-9-22)29(41)36-30-35-28-23(18-27(40)34-12-13-37-14-16-42-17-15-37)32(4)11-10-26(39)33(5,20-38)25(32)19-24(28)43-30/h6-9,23,25-26,38-39H,10-20H2,1-5H3,(H,34,40)(H,35,36,41)/p+1/t23-,25+,26-,32+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.969 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 613.844 g/mol | logS: -6.55787 | SlogP: 2.52977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0514605 | Sterimol/B1: 2.21541 | Sterimol/B2: 5.84701 | Sterimol/B3: 6.42753 | |||
| Sterimol/B4: 10.2632 | Sterimol/L: 21.3334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 945.211 | Positive charged surface: 688.667 | Negative charged surface: 256.543 | Volume: 604.25 | |||
| Hydrophobic surface: 689.847 | Hydrophilic surface: 255.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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