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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C2CC=CCC2C(=O)N(Cc2ccccc2)Cc2c cccc2)cc1 |
| InChI: | InChI=1/C28H29N3O4S/c29-36(34,35)24-17-15-23(16-18-24)30-27(32)25-13-7-8-14-26(25)28(33)31(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-12,15-18,25-26H,13-14,19-20H2,(H3,29,30,32,34,35)/p-1/t25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.3347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.615 g/mol | logS: -5.37181 | SlogP: 4.9409 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224784 | Sterimol/B1: 2.29276 | Sterimol/B2: 4.35343 | Sterimol/B3: 6.71289 | |||
| Sterimol/B4: 11.2511 | Sterimol/L: 17.4508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.31 | Positive charged surface: 412.014 | Negative charged surface: 359.296 | Volume: 478.125 | |||
| Hydrophobic surface: 613.589 | Hydrophilic surface: 157.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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