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| SMILES: | Brc1cc(ccc1)C(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)CC(=O)[O-] |
| InChI: | InChI=1/C19H24BrNO5S/c1-18(2)13-6-7-19(18,16(22)9-13)11-27(25,26)21-15(10-17(23)24)12-4-3-5-14(20)8-12/h3-5,8,13,15,21H,6-7,9-11H2,1-2H3,(H,23,24)/p-1/t13-,15-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.4066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.365 g/mol | logS: -4.56302 | SlogP: 2.0405 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.188027 | Sterimol/B1: 4.0408 | Sterimol/B2: 4.47153 | Sterimol/B3: 4.81619 | |||
| Sterimol/B4: 7.04873 | Sterimol/L: 14.2373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.509 | Positive charged surface: 286.473 | Negative charged surface: 303.036 | Volume: 373.375 | |||
| Hydrophobic surface: 401.214 | Hydrophilic surface: 188.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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