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| SMILES: | S(Cc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])c1cc2c(nc1)N=C(NC 2=O)N |
| InChI: | InChI=1/C20H19N5O6S/c21-20-24-16-13(18(29)25-20)7-12(8-22-16)32-9-10-1-3-11(4-2-10)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,7-8,14H,5-6,9H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,22,24,25,29)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.3911 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.451 g/mol | logS: -4.72348 | SlogP: -1.2917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.036289 | Sterimol/B1: 2.29486 | Sterimol/B2: 3.74276 | Sterimol/B3: 5.73466 | |||
| Sterimol/B4: 6.65592 | Sterimol/L: 22.2761 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.467 | Positive charged surface: 384.961 | Negative charged surface: 339.506 | Volume: 384.75 | |||
| Hydrophobic surface: 279.303 | Hydrophilic surface: 445.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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