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| SMILES: | S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)c1cc(ccc1)C(OCC) =O |
| InChI: | InChI=1/C25H28N2O7S/c1-3-33-25(29)17-6-4-8-22(14-17)35(30,31)27(16-21-7-5-11-34-21)15-19-12-18-13-20(32-2)9-10-23(18)26-24(19)28/h4,6,8-10,12-14,21H,3,5,7,11,15-16H2,1-2H3,(H,26,28)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.572 g/mol | logS: -5.38702 | SlogP: 3.0773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0540644 | Sterimol/B1: 2.19758 | Sterimol/B2: 2.57898 | Sterimol/B3: 5.95067 | |||
| Sterimol/B4: 10.0722 | Sterimol/L: 21.8823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.978 | Positive charged surface: 521.505 | Negative charged surface: 240.473 | Volume: 450.875 | |||
| Hydrophobic surface: 588.927 | Hydrophilic surface: 173.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.