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| SMILES: | S(=O)(=O)(Cc1ccccc1)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c( OC)c(OC)c1 |
| InChI: | InChI=1/C28H29NO7S/c1-17(30)29-22-12-10-19-14-24(34-2)27(35-3)28(36-4)26(19)20-11-13-25(23(31)15-21(20)22)37(32,33)16-18-8-6-5-7-9-18/h5-9,11,13-15,22H,10,12,16H2,1-4H3,(H,29,30)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=176.231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.606 g/mol | logS: -6.0366 | SlogP: 3.82107 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.114319 | Sterimol/B1: 2.23921 | Sterimol/B2: 3.64893 | Sterimol/B3: 6.38554 | |||
| Sterimol/B4: 11.0856 | Sterimol/L: 20.8986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.371 | Positive charged surface: 535.572 | Negative charged surface: 251.798 | Volume: 478.375 | |||
| Hydrophobic surface: 663.387 | Hydrophilic surface: 123.984 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.