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| SMILES: | S(Cc1cc2c(N=C(NC2=O)N)cc1)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O )[O-] |
| InChI: | InChI=1/C21H20N4O6S/c22-21-24-15-6-1-11(9-14(15)19(29)25-21)10-32-13-4-2-12(3-5-13)18(28)23-16(20(30)31)7-8-17(26)27/h1-6,9,16H,7-8,10H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/p-2/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.0922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.463 g/mol | logS: -5.67036 | SlogP: -0.6867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0514405 | Sterimol/B1: 2.47627 | Sterimol/B2: 3.65648 | Sterimol/B3: 6.18335 | |||
| Sterimol/B4: 6.51189 | Sterimol/L: 22.1933 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.567 | Positive charged surface: 373.652 | Negative charged surface: 350.915 | Volume: 394 | |||
| Hydrophobic surface: 314.244 | Hydrophilic surface: 410.323 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 0 | ||||
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