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| SMILES: | S=C1NC(=O)C(CCC(=O)Nc2ccc(cc2)C(=O)NC(CCC(=O)[O-])C(=O)[O-]) =C(N1)C |
| InChI: | InChI=1/C20H22N4O7S/c1-10-13(18(29)24-20(32)21-10)6-8-15(25)22-12-4-2-11(3-5-12)17(28)23-14(19(30)31)7-9-16(26)27/h2-5,14H,6-9H2,1H3,(H,22,25)(H,23,28)(H,26,27)(H,30,31)(H2,21,24,29,32)/p-2/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.7177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.467 g/mol | logS: -4.46643 | SlogP: -1.938 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419797 | Sterimol/B1: 3.02644 | Sterimol/B2: 4.13245 | Sterimol/B3: 4.43918 | |||
| Sterimol/B4: 6.43652 | Sterimol/L: 22.4277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.702 | Positive charged surface: 354.337 | Negative charged surface: 384.364 | Volume: 398.375 | |||
| Hydrophobic surface: 314.114 | Hydrophilic surface: 424.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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