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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=O)C(N2CCC(CC2)C(=O)N)C)cc1 |
| InChI: | InChI=1/C15H22N4O4S/c1-10(19-8-6-11(7-9-19)14(16)20)15(21)18-12-2-4-13(5-3-12)24(17,22)23/h2-5,10-11H,6-9H2,1H3,(H2,16,20)(H,18,21)(H2,17,22,23)/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.0051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.431 g/mol | logS: -2.6261 | SlogP: -0.1417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0524745 | Sterimol/B1: 2.18658 | Sterimol/B2: 2.6516 | Sterimol/B3: 4.26324 | |||
| Sterimol/B4: 7.12085 | Sterimol/L: 17.8369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.919 | Positive charged surface: 371.228 | Negative charged surface: 214.691 | Volume: 313.25 | |||
| Hydrophobic surface: 302.779 | Hydrophilic surface: 283.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
