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| SMILES: | s1c2c(nc1NCc1ccccc1)C(CC(=O)NCC[NH+]1CCOCC1)C1(C(C2)C(CO)(C) C(O)CC1)C |
| InChI: | InChI=1/C29H42N4O4S/c1-28-9-8-24(35)29(2,19-34)23(28)17-22-26(32-27(38-22)31-18-20-6-4-3-5-7-20)21(28)16-25(36)30-10-11-33-12-14-37-15-13-33/h3-7,21,23-24,34-35H,8-19H2,1-2H3,(H,30,36)(H,31,32)/p+1/t21-,23+,24-,28+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 543.753 g/mol | logS: -4.13266 | SlogP: 1.85847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070515 | Sterimol/B1: 2.14932 | Sterimol/B2: 6.34014 | Sterimol/B3: 6.35121 | |||
| Sterimol/B4: 7.69482 | Sterimol/L: 18.8597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 854.762 | Positive charged surface: 627.596 | Negative charged surface: 227.166 | Volume: 533.75 | |||
| Hydrophobic surface: 668.634 | Hydrophilic surface: 186.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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