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| SMILES: | S(=O)(=O)(N(CC)CC)c1cc(C(=O)Nc2ccccc2C(=O)[O-])c(N2CCCCC2)cc 1 |
| InChI: | InChI=1/C23H29N3O5S/c1-3-26(4-2)32(30,31)17-12-13-21(25-14-8-5-9-15-25)19(16-17)22(27)24-20-11-7-6-10-18(20)23(28)29/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H,24,27)(H,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=55.6193 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.559 g/mol | logS: -4.83426 | SlogP: 2.3232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143404 | Sterimol/B1: 2.28863 | Sterimol/B2: 4.14737 | Sterimol/B3: 6.61488 | |||
| Sterimol/B4: 7.43703 | Sterimol/L: 17.0726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.087 | Positive charged surface: 421.16 | Negative charged surface: 271.928 | Volume: 427.5 | |||
| Hydrophobic surface: 501.155 | Hydrophilic surface: 191.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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