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| SMILES: | S=C(NC1CC1)NC(C)c1nc2cc(ccc2n1CC1CC1)C(=O)[O-] |
| InChI: | InChI=1/C18H22N4O2S/c1-10(19-18(25)20-13-5-6-13)16-21-14-8-12(17(23)24)4-7-15(14)22(16)9-11-2-3-11/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,23,24)(H2,19,20,25)/p-1/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.5734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.458 g/mol | logS: -4.47255 | SlogP: 1.8592 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.105654 | Sterimol/B1: 2.00371 | Sterimol/B2: 5.70482 | Sterimol/B3: 6.72826 | |||
| Sterimol/B4: 7.56438 | Sterimol/L: 16.574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.698 | Positive charged surface: 359.314 | Negative charged surface: 275.384 | Volume: 344 | |||
| Hydrophobic surface: 353.932 | Hydrophilic surface: 280.766 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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