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| SMILES: | s1c2c(nc1NC(=O)Cc1ccc(OC)cc1)C(CC(=O)NCC[NH+]1CCOCC1)C1(C(C2 )C(CO)(C)C(O)CC1)C |
| InChI: | InChI=1/C31H44N4O6S/c1-30-9-8-25(37)31(2,19-36)24(30)18-23-28(22(30)17-26(38)32-10-11-35-12-14-41-15-13-35)34-29(42-23)33-27(39)16-20-4-6-21(40-3)7-5-20/h4-7,22,24-25,36-37H,8-19H2,1-3H3,(H,32,38)(H,33,34,39)/p+1/t22-,24+,25-,30+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=124.704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 601.789 g/mol | logS: -4.65014 | SlogP: 1.16974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0720609 | Sterimol/B1: 2.19492 | Sterimol/B2: 5.72883 | Sterimol/B3: 6.42199 | |||
| Sterimol/B4: 12.1579 | Sterimol/L: 21.2065 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 932.492 | Positive charged surface: 703.623 | Negative charged surface: 228.868 | Volume: 576.25 | |||
| Hydrophobic surface: 710.733 | Hydrophilic surface: 221.759 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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