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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C) C |
| InChI: | InChI=1/C21H33N3O4S/c1-14(2)19(24-20(25)17-8-4-15(3)5-9-17)21(26)23-13-12-16-6-10-18(11-7-16)29(22,27)28/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13H2,1-3H3,(H4,22,23,24,25,26,27,28)/p-1/t15-,17-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.57 g/mol | logS: -5.11654 | SlogP: 2.28397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0466237 | Sterimol/B1: 3.0646 | Sterimol/B2: 3.17222 | Sterimol/B3: 4.83924 | |||
| Sterimol/B4: 7.74173 | Sterimol/L: 23.0633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.777 | Positive charged surface: 459.621 | Negative charged surface: 283.156 | Volume: 411 | |||
| Hydrophobic surface: 515.585 | Hydrophilic surface: 227.192 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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