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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)[O-])cc1 |
| InChI: | InChI=1/C16H17N3O5S/c17-25(23,24)13-8-6-12(7-9-13)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H5,17,18,19,20,21,22,23,24)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.5733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.378 g/mol | logS: -3.76485 | SlogP: 0.14087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617722 | Sterimol/B1: 2.53544 | Sterimol/B2: 3.14074 | Sterimol/B3: 3.68934 | |||
| Sterimol/B4: 9.12371 | Sterimol/L: 15.6617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.787 | Positive charged surface: 268.453 | Negative charged surface: 312.334 | Volume: 312.125 | |||
| Hydrophobic surface: 349.156 | Hydrophilic surface: 231.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 5 | 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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