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| SMILES: | S(C)c1cc(OC)c(cc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc 1)C(=O)N |
| InChI: | InChI=1/C25H31N3O8S/c1-36-20-10-15(37-2)7-8-16(20)23(33)27-18-11-25(35,12-19(30)21(18)31)24(34)28-17(22(26)32)9-13-3-5-14(29)6-4-13/h3-8,10,17-19,21,29-31,35H,9,11-12H2,1-2H3,(H2,26,32)(H,27,33)(H,28,34)/t17-,18-,19+,21+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=155.291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 533.602 g/mol | logS: -4.4661 | SlogP: -0.31943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0707749 | Sterimol/B1: 2.18826 | Sterimol/B2: 3.11532 | Sterimol/B3: 6.69432 | |||
| Sterimol/B4: 8.56931 | Sterimol/L: 20.5983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.187 | Positive charged surface: 529.026 | Negative charged surface: 292.161 | Volume: 475.25 | |||
| Hydrophobic surface: 478.415 | Hydrophilic surface: 342.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.