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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.131 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: 0.03909 | Sterimol/B1: 3.03508 | Sterimol/B2: 4.53912 | Sterimol/B3: 6.42842 | |||
| Sterimol/B4: 7.36561 | Sterimol/L: 18.6498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.199 | Positive charged surface: 419.541 | Negative charged surface: 241.658 | Volume: 356.5 | |||
| Hydrophobic surface: 421.362 | Hydrophilic surface: 239.837 | |||||
| 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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