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| SMILES: | S(CC(OCC(=O)NC1CCCC(C)C1C)=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24)/t15-,16+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.1465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.528 g/mol | logS: -7.05303 | SlogP: 4.416 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0213283 | Sterimol/B1: 2.88799 | Sterimol/B2: 3.30645 | Sterimol/B3: 4.42076 | |||
| Sterimol/B4: 4.89818 | Sterimol/L: 23.2776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.298 | Positive charged surface: 426.638 | Negative charged surface: 257.681 | Volume: 380.125 | |||
| Hydrophobic surface: 543.946 | Hydrophilic surface: 152.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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: no related molecules available.