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| SMILES: | s1c2CC(CCc2c(C(=O)N)c1NC(=O)CSc1nc2cc(S(=O)([O-])=[NH])ccc2n 1CCCC)C |
| InChI: | InChI=1/C23H29N5O4S3/c1-3-4-9-28-17-8-6-14(35(25,31)32)11-16(17)26-23(28)33-12-19(29)27-22-20(21(24)30)15-7-5-13(2)10-18(15)34-22/h6,8,11,13H,3-5,7,9-10,12H2,1-2H3,(H5,24,25,27,29,30,31,32)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.0481 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.706 g/mol | logS: -8.43452 | SlogP: 4.09034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0299405 | Sterimol/B1: 2.45187 | Sterimol/B2: 3.50977 | Sterimol/B3: 3.5974 | |||
| Sterimol/B4: 12.2625 | Sterimol/L: 22.2403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.802 | Positive charged surface: 497.123 | Negative charged surface: 335.678 | Volume: 470.875 | |||
| Hydrophobic surface: 515.767 | Hydrophilic surface: 317.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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