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| SMILES: | S(=O)(=O)(CCC(NC(=O)C(OCC([NH2+]CC([NH3+])CS)C(CC)C)Cc1ccccc 1)C(OC(C)C)=O)C |
| InChI: | InChI=1/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/p+2/t19-,21+,22+,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=100.65 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.809 g/mol | logS: -4.7546 | SlogP: 0.00377 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.181075 | Sterimol/B1: 2.22184 | Sterimol/B2: 4.57193 | Sterimol/B3: 5.80062 | |||
| Sterimol/B4: 11.5691 | Sterimol/L: 19.955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 888.706 | Positive charged surface: 613.618 | Negative charged surface: 275.088 | Volume: 554.125 | |||
| Hydrophobic surface: 675.032 | Hydrophilic surface: 213.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 2 | |||
| 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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