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| SMILES: | S1(=O)(=O)c2c(C=C1COC(=O)NC(CC(C)C)C(O)=O)cccc2 |
| InChI: | InChI=1/C16H19NO6S/c1-10(2)7-13(15(18)19)17-16(20)23-9-12-8-11-5-3-4-6-14(11)24(12,21)22/h3-6,8,10,13H,7,9H2,1-2H3,(H,17,20)(H,18,19)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.6684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.395 g/mol | logS: -4.02399 | SlogP: 2.0403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0707201 | Sterimol/B1: 2.19726 | Sterimol/B2: 4.10756 | Sterimol/B3: 4.2117 | |||
| Sterimol/B4: 7.14108 | Sterimol/L: 17.1428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.118 | Positive charged surface: 333.974 | Negative charged surface: 271.144 | Volume: 309.125 | |||
| Hydrophobic surface: 354.614 | Hydrophilic surface: 250.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
