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| SMILES: | s1cccc1C(=O)Nc1sc2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C (c2n1)C)C |
| InChI: | InChI=1/C27H38N4O4S2/c1-16(24(33)28-8-9-31-10-12-35-13-11-31)18-6-7-27(3)15-20-22(17(2)21(27)23(18)32)29-26(37-20)30-25(34)19-5-4-14-36-19/h4-5,14,16-18,21,23,32H,6-13,15H2,1-3H3,(H,28,33)(H,29,30,34)/p+1/t16-,17-,18-,21+,23-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.9921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 547.765 g/mol | logS: -5.18816 | SlogP: 2.17727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0476226 | Sterimol/B1: 2.46255 | Sterimol/B2: 2.60527 | Sterimol/B3: 5.94008 | |||
| Sterimol/B4: 7.36141 | Sterimol/L: 25.9529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.809 | Positive charged surface: 584.867 | Negative charged surface: 268.942 | Volume: 520.875 | |||
| Hydrophobic surface: 639.022 | Hydrophilic surface: 214.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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