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| SMILES: | S(=O)(=O)(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N)c1c cccc1 |
| InChI: | InChI=1/C24H27N3O7S/c25-23(31)19(11-15-7-3-1-4-8-15)27-24(32)16-12-18(22(30)20(28)13-16)26-21(29)14-35(33,34)17-9-5-2-6-10-17/h1-10,12,18-20,22,28,30H,11,13-14H2,(H2,25,31)(H,26,29)(H,27,32)/t18-,19-,20-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.7768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.56 g/mol | logS: -4.11973 | SlogP: -0.79023 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122117 | Sterimol/B1: 2.80663 | Sterimol/B2: 2.94705 | Sterimol/B3: 7.01469 | |||
| Sterimol/B4: 9.72996 | Sterimol/L: 19.0423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.895 | Positive charged surface: 444.348 | Negative charged surface: 341.546 | Volume: 445.75 | |||
| Hydrophobic surface: 480.493 | Hydrophilic surface: 305.402 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.