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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)NC(CC(C)C)C(OC)=O |
| InChI: | InChI=1/C16H25N3O5S/c1-11(2)10-14(15(20)24-3)19-16(21)18-9-8-12-4-6-13(7-5-12)25(17,22)23/h4-7,11,14H,8-10H2,1-3H3,(H4,17,18,19,21,22,23)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.6537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.45 g/mol | logS: -3.65229 | SlogP: 1.08757 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0445134 | Sterimol/B1: 2.43534 | Sterimol/B2: 2.63802 | Sterimol/B3: 4.6498 | |||
| Sterimol/B4: 8.66556 | Sterimol/L: 19.6918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.694 | Positive charged surface: 413.148 | Negative charged surface: 252.546 | Volume: 341.5 | |||
| Hydrophobic surface: 435.389 | Hydrophilic surface: 230.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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