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| SMILES: | S(=O)([O-])(=[NH])c1cc(cc(NCCCC)c1Oc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H3,18,20,21,22,23)/p-2 |
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Potential Energy Epot(MMFF94)=79.5461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.406 g/mol | logS: -4.4891 | SlogP: 2.026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132274 | Sterimol/B1: 4.20281 | Sterimol/B2: 4.85247 | Sterimol/B3: 6.53588 | |||
| Sterimol/B4: 6.82315 | Sterimol/L: 15.4281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.416 | Positive charged surface: 308.716 | Negative charged surface: 288.7 | Volume: 325.5 | |||
| Hydrophobic surface: 383.086 | Hydrophilic surface: 214.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 0 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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