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| SMILES: | S(CC(=O)Nc1ccc(cc1C)C)c1ncc(n1CC1OCCC1)-c1ccccc1 |
| InChI: | InChI=1/C24H27N3O2S/c1-17-10-11-21(18(2)13-17)26-23(28)16-30-24-25-14-22(19-7-4-3-5-8-19)27(24)15-20-9-6-12-29-20/h3-5,7-8,10-11,13-14,20H,6,9,12,15-16H2,1-2H3,(H,26,28)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.13 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.565 g/mol | logS: -7.22727 | SlogP: 5.34314 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0171241 | Sterimol/B1: 2.66519 | Sterimol/B2: 3.97092 | Sterimol/B3: 5.40967 | |||
| Sterimol/B4: 6.53193 | Sterimol/L: 21.4434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.004 | Positive charged surface: 491.008 | Negative charged surface: 239.996 | Volume: 414.875 | |||
| Hydrophobic surface: 654.958 | Hydrophilic surface: 76.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.