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| SMILES: | S(CC(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(=O)[O- ] |
| InChI: | InChI=1/C21H28N4O7S/c22-20(31)15(8-13-4-2-1-3-5-13)24-21(32)16-9-14(23-17(27)10-26)6-7-25(16)18(28)11-33-12-19(29)30/h1-5,14-16,26H,6-12H2,(H2,22,31)(H,23,27)(H,24,32)(H,29,30)/p-1/t14-,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.0502 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.534 g/mol | logS: -3.7082 | SlogP: -2.84963 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128376 | Sterimol/B1: 3.92825 | Sterimol/B2: 4.18684 | Sterimol/B3: 7.46242 | |||
| Sterimol/B4: 7.72466 | Sterimol/L: 16.6972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.797 | Positive charged surface: 435.355 | Negative charged surface: 295.442 | Volume: 430 | |||
| Hydrophobic surface: 416.522 | Hydrophilic surface: 314.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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