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| SMILES: | S(=O)(=O)(NCCCCC(Nc1ncnc2[nH]cnc12)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C18H22N6O4S/c1-12-5-7-13(8-6-12)29(27,28)23-9-3-2-4-14(18(25)26)24-17-15-16(20-10-19-15)21-11-22-17/h5-8,10-11,14,23H,2-4,9H2,1H3,(H,25,26)(H2,19,20,21,22,24)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.0586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.47 g/mol | logS: -4.5475 | SlogP: 0.34052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0716727 | Sterimol/B1: 2.49453 | Sterimol/B2: 4.40005 | Sterimol/B3: 4.47879 | |||
| Sterimol/B4: 7.94494 | Sterimol/L: 19.462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.808 | Positive charged surface: 442.555 | Negative charged surface: 251.253 | Volume: 369.125 | |||
| Hydrophobic surface: 409.652 | Hydrophilic surface: 284.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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