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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C(/NC(=O)c1ccc(cc1) C)\C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C28H25N3O5S/c1-19-7-9-22(10-8-19)27(32)31-25(28(33)30-18-20-5-3-2-4-6-20)17-23-13-16-26(36-23)21-11-14-24(15-12-21)37(29,34)35/h2-17H,18H2,1H3,(H4,29,30,31,32,33,34,35)/p-1/b25-17+ |
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Potential Energy Epot(MMFF94)=87.6315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.582 g/mol | logS: -8.68242 | SlogP: 4.58032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0799153 | Sterimol/B1: 4.40831 | Sterimol/B2: 4.8493 | Sterimol/B3: 5.46451 | |||
| Sterimol/B4: 6.90675 | Sterimol/L: 21.767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.757 | Positive charged surface: 395.89 | Negative charged surface: 398.867 | Volume: 479 | |||
| Hydrophobic surface: 625.448 | Hydrophilic surface: 169.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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