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| SMILES: | S(OC1CC(OC1COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C=CC(=O)NC1=O)( =O)(=O)C |
| InChI: | InChI=1/C29H28N2O7S/c1-39(34,35)38-24-19-27(31-18-17-26(32)30-28(31)33)37-25(24)20-36-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,24-25,27H,19-20H2,1H3,(H,30,32,33)/t24-,25+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.616 g/mol | logS: -6.49311 | SlogP: 3.8319 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.233726 | Sterimol/B1: 2.52616 | Sterimol/B2: 5.28472 | Sterimol/B3: 6.47684 | |||
| Sterimol/B4: 11.2376 | Sterimol/L: 16.0849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.96 | Positive charged surface: 404.192 | Negative charged surface: 367.769 | Volume: 487.75 | |||
| Hydrophobic surface: 573.8 | Hydrophilic surface: 198.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.