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| SMILES: | S=C(NCCc1nc2cc(ccc2n1CC1OCCC1)C(=O)[O-])NCC |
| InChI: | InChI=1/C18H24N4O3S/c1-2-19-18(26)20-8-7-16-21-14-10-12(17(23)24)5-6-15(14)22(16)11-13-4-3-9-25-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,23,24)(H2,19,20,26)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.2911 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.473 g/mol | logS: -4.04795 | SlogP: 0.87167 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0479645 | Sterimol/B1: 3.5377 | Sterimol/B2: 3.6051 | Sterimol/B3: 4.82458 | |||
| Sterimol/B4: 7.76337 | Sterimol/L: 19.1041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.629 | Positive charged surface: 418.709 | Negative charged surface: 210.919 | Volume: 356.25 | |||
| Hydrophobic surface: 420.449 | Hydrophilic surface: 209.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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