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| SMILES: | S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)c c1 |
| InChI: | InChI=1/C27H29N3O5S/c1-35-22-15-13-21(14-16-22)28-27(32)24-11-4-5-12-25(24)29-26(31)20-9-8-10-23(19-20)36(33,34)30-17-6-2-3-7-18-30/h4-5,8-16,19H,2-3,6-7,17-18H2,1H3,(H,28,32)(H,29,31) |
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Potential Energy Epot(MMFF94)=135.656 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.611 g/mol | logS: -6.24472 | SlogP: 4.7645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0222994 | Sterimol/B1: 2.36987 | Sterimol/B2: 3.41187 | Sterimol/B3: 3.99659 | |||
| Sterimol/B4: 11.9818 | Sterimol/L: 21.207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.786 | Positive charged surface: 504.133 | Negative charged surface: 298.653 | Volume: 468.125 | |||
| Hydrophobic surface: 688.677 | Hydrophilic surface: 114.109 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.