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| SMILES: | S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)CC)CC1OCCC1)c1cc(ccc1)C(OC)= O |
| InChI: | InChI=1/C25H28N2O6S/c1-3-17-9-10-23-19(12-17)13-20(24(28)26-23)15-27(16-21-7-5-11-33-21)34(30,31)22-8-4-6-18(14-22)25(29)32-2/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)=79.5858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.573 g/mol | logS: -5.99857 | SlogP: 3.24097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0962979 | Sterimol/B1: 3.49351 | Sterimol/B2: 4.66649 | Sterimol/B3: 5.10429 | |||
| Sterimol/B4: 7.0647 | Sterimol/L: 16.7104 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.939 | Positive charged surface: 453.111 | Negative charged surface: 228.829 | Volume: 443.5 | |||
| Hydrophobic surface: 537.083 | Hydrophilic surface: 144.856 | |||||
| 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.