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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CN1C(=O)C(NC1=O)C(CC)C |
| InChI: | InChI=1/C14H19N3O4S/c1-3-9(2)12-13(18)17(14(19)16-12)8-10-4-6-11(7-5-10)22(15,20)21/h4-7,9,12H,3,8H2,1-2H3,(H3,15,16,19,20,21)/p-1/t9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=13.4211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.381 g/mol | logS: -3.29936 | SlogP: 1.3911 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150861 | Sterimol/B1: 2.41517 | Sterimol/B2: 2.80716 | Sterimol/B3: 4.88347 | |||
| Sterimol/B4: 6.99682 | Sterimol/L: 14.856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.319 | Positive charged surface: 301.348 | Negative charged surface: 247.97 | Volume: 288.5 | |||
| Hydrophobic surface: 313.189 | Hydrophilic surface: 236.13 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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