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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1[nH]c(C)c(C(O)C)c1C |
| InChI: | InChI=1/C16H21N3O4S/c1-9-14(11(3)20)10(2)19-15(9)16(21)18-8-12-4-6-13(7-5-12)24(17,22)23/h4-7,11,20H,8H2,1-3H3,(H4,17,18,19,21,22,23)/p-1/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=22.3324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.419 g/mol | logS: -2.71814 | SlogP: 1.94834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0505001 | Sterimol/B1: 2.27516 | Sterimol/B2: 3.49732 | Sterimol/B3: 3.65736 | |||
| Sterimol/B4: 7.03849 | Sterimol/L: 18.4192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.699 | Positive charged surface: 335.406 | Negative charged surface: 271.293 | Volume: 320.125 | |||
| Hydrophobic surface: 372.811 | Hydrophilic surface: 233.888 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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