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| SMILES: | S(=O)(=O)(N1CC(=O)n2c(C1)ccc2C(=O)NC(C(O)C(OCCCC)=O)C1CCC([N H3+])CC1)Cc1ccccc1 |
| InChI: | InChI=1/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/p+1/t20-,21-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.9587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 575.707 g/mol | logS: -4.28478 | SlogP: 1.61 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103032 | Sterimol/B1: 2.22027 | Sterimol/B2: 2.43247 | Sterimol/B3: 8.67273 | |||
| Sterimol/B4: 11.1569 | Sterimol/L: 23.1497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 905.998 | Positive charged surface: 615.261 | Negative charged surface: 290.737 | Volume: 540.75 | |||
| Hydrophobic surface: 622.299 | Hydrophilic surface: 283.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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