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| SMILES: | Brc1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)Nc2sc3CC(CCc3c2C(=O)N)C)C)cc 1 |
| InChI: | InChI=1/C26H26BrN3O4S/c1-14-3-12-20-21(13-14)35-26(22(20)23(28)31)30-25(33)16-4-10-19(11-5-16)34-15(2)24(32)29-18-8-6-17(27)7-9-18/h4-11,14-15H,3,12-13H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.7 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 556.481 g/mol | logS: -8.64044 | SlogP: 5.39254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.024537 | Sterimol/B1: 2.33879 | Sterimol/B2: 3.31106 | Sterimol/B3: 5.12825 | |||
| Sterimol/B4: 6.97242 | Sterimol/L: 26.7395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.456 | Positive charged surface: 448.538 | Negative charged surface: 383.919 | Volume: 470.625 | |||
| Hydrophobic surface: 624.521 | Hydrophilic surface: 207.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.