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| SMILES: | S(=O)(=O)(N1CCCCC1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc 1 |
| InChI: | InChI=1/C20H25N3O5S2/c21-29(25,26)17-11-9-16(10-12-17)13-14-22-20(24)19-8-4-5-15-23(19)30(27,28)18-6-2-1-3-7-18/h1-3,6-7,9-12,19H,4-5,8,13-15H2,(H3,21,22,24,25,26)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.8586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.56 g/mol | logS: -4.30553 | SlogP: 1.56027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779087 | Sterimol/B1: 2.31411 | Sterimol/B2: 3.81641 | Sterimol/B3: 5.11908 | |||
| Sterimol/B4: 8.05265 | Sterimol/L: 18.3066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.941 | Positive charged surface: 370.529 | Negative charged surface: 305.412 | Volume: 396.625 | |||
| Hydrophobic surface: 491.691 | Hydrophilic surface: 184.25 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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