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| SMILES: | S=C(Nc1ccc(cc1)C(OCC1C2[NH+](CCC1)CCCC2)=O)NC(=O)\C=C\C |
| InChI: | InChI=1/C22H29N3O3S/c1-2-6-20(26)24-22(29)23-18-11-9-16(10-12-18)21(27)28-15-17-7-5-14-25-13-4-3-8-19(17)25/h2,6,9-12,17,19H,3-5,7-8,13-15H2,1H3,(H2,23,24,26,29)/p+1/b6-2+/t17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.8113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.566 g/mol | logS: -5.51518 | SlogP: 2.0799 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0282905 | Sterimol/B1: 2.55102 | Sterimol/B2: 4.25572 | Sterimol/B3: 4.89129 | |||
| Sterimol/B4: 5.46847 | Sterimol/L: 24.2283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.081 | Positive charged surface: 492.89 | Negative charged surface: 251.191 | Volume: 414.75 | |||
| Hydrophobic surface: 542.583 | Hydrophilic surface: 201.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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