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| SMILES: | S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1 )C(=O)N |
| InChI: | InChI=1/C26H31N3O7S/c1-35-16-6-4-14(5-7-16)10-20(24(27)32)29-25(33)15-11-19(23(31)21(30)12-15)28-26(34)18-9-8-17(37-3)13-22(18)36-2/h4-9,11,13,19-21,23,30-31H,10,12H2,1-3H3,(H2,27,32)(H,28,34)(H,29,33)/t19-,20+,21-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=139.607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 529.614 g/mol | logS: -5.07476 | SlogP: 0.78877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120492 | Sterimol/B1: 2.99408 | Sterimol/B2: 4.87412 | Sterimol/B3: 6.85303 | |||
| Sterimol/B4: 9.34365 | Sterimol/L: 21.7423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.649 | Positive charged surface: 553.892 | Negative charged surface: 293.758 | Volume: 484.5 | |||
| Hydrophobic surface: 544.845 | Hydrophilic surface: 302.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.