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| SMILES: | S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CC1OCCC1)c1cc(ccc1)C(OC )=O |
| InChI: | InChI=1/C25H28N2O6S/c1-16-10-17(2)22-13-19(24(28)26-23(22)11-16)14-27(15-20-7-5-9-33-20)34(30,31)21-8-4-6-18(12-21)25(29)32-3/h4,6,8,10-13,20H,5,7,9,14-15H2,1-3H3,(H,26,28)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.3725 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.573 g/mol | logS: -5.95727 | SlogP: 3.29544 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102496 | Sterimol/B1: 2.14342 | Sterimol/B2: 4.17833 | Sterimol/B3: 4.81044 | |||
| Sterimol/B4: 10.5467 | Sterimol/L: 16.7992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.302 | Positive charged surface: 471.5 | Negative charged surface: 226.803 | Volume: 443.625 | |||
| Hydrophobic surface: 564.62 | Hydrophilic surface: 133.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.