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| SMILES: | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2C3CC(C=C3)C2C(=O)[O-])c c1 |
| InChI: | InChI=1/C20H20N4O5S/c1-11-8-9-21-20(22-11)24-30(28,29)15-6-4-14(5-7-15)23-18(25)16-12-2-3-13(10-12)17(16)19(26)27/h2-9,12-13,16-17H,10H2,1H3,(H,23,25)(H,26,27)(H,21,22,24)/p-1/t12-,13+,16+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=1.56734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.461 g/mol | logS: -3.66773 | SlogP: 0.71252 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0841029 | Sterimol/B1: 2.4316 | Sterimol/B2: 3.64408 | Sterimol/B3: 4.75456 | |||
| Sterimol/B4: 7.87905 | Sterimol/L: 18.2192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.954 | Positive charged surface: 377.21 | Negative charged surface: 271.744 | Volume: 369.375 | |||
| Hydrophobic surface: 421.581 | Hydrophilic surface: 227.373 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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